 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer07_STD_B3LYPDBJ_def2SVPD.in
 Output=11_L-cysteine_conformer07_STD_B3LYPDBJ_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/Gau-24504.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     24505.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                12-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=11_L-cysteine_conformer07_STD_B3LYPDBJ_def2SVPD
 ----------------------------------------------------------------------
 #P B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=UltraFineGrid SCF=(NoS
 ymm,MaxCyc=120) Polar=ROA Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-5,75=-5,116=-2,124=41/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Thu Aug 12 20:29:49 2021, MaxMem=  5368709120 cpu:               0.8 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "11_L-cysteine_conformer07_STD_B3LYPDBJ_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                 0.841982000000     -0.630213000000      0.360459000000
  S                                                 2.547171000000     -0.192191000000     -0.109995000000
  C                                                -0.225879000000      0.229919000000     -0.309856000000
  N                                                -0.226558000000      1.646777000000      0.057723000000
  C                                                -1.625290000000     -0.371631000000     -0.067003000000
  O                                                -1.831566000000     -1.553063000000     -0.022962000000
  O                                                -2.593125000000      0.543639000000      0.052246000000
  H                                                -0.077154000000      0.178374000000     -1.391781000000
  H                                                 0.739207000000     -0.597147000000      1.446150000000
  H                                                 0.710059000000     -1.667028000000      0.057631000000
  H                                                -2.140525000000      1.414460000000      0.004453000000
  H                                                 0.443329000000      2.173429000000     -0.486604000000
  H                                                -0.005119000000      1.777267000000      1.039014000000
  H                                                 2.614024000000      0.975209000000      0.551137000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Thu Aug 12 20:29:49 2021, MaxMem=  5368709120 cpu:               0.8 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.841982   -0.630213    0.360459
      2         16           0        2.547171   -0.192191   -0.109995
      3          6           0       -0.225879    0.229919   -0.309856
      4          7           0       -0.226558    1.646777    0.057723
      5          6           0       -1.625290   -0.371631   -0.067003
      6          8           0       -1.831566   -1.553063   -0.022962
      7          8           0       -2.593125    0.543639    0.052246
      8          1           0       -0.077154    0.178374   -1.391781
      9          1           0        0.739207   -0.597147    1.446150
     10          1           0        0.710059   -1.667028    0.057631
     11          1           0       -2.140525    1.414460    0.004453
     12          1           0        0.443329    2.173429   -0.486604
     13          1           0       -0.005119    1.777267    1.039014
     14          1           0        2.614024    0.975209    0.551137
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.822323   0.000000
     3  C    1.526262   2.812104   0.000000
     4  N    2.533399   3.332192   1.463763   0.000000
     5  C    2.517344   4.176539   1.542463   2.458857   0.000000
     6  O    2.854211   4.586162   2.416519   3.580717   1.200113
     7  O    3.643197   5.195230   2.415242   2.611050   1.337402
     8  H    2.137515   2.944041   1.093315   2.068717   2.110514
     9  H    1.091046   2.419568   2.167715   2.809916   2.816263
    10  H    1.088161   2.361826   2.146959   3.443625   2.673470
    11  H    3.633562   4.956705   2.273279   1.928751   1.860294
    12  H    2.955816   3.188125   2.063083   1.011139   3.306445
    13  H    2.640829   3.422451   2.064575   1.014394   2.909637
    14  H    2.398723   1.343275   3.059708   2.960298   4.490864
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.231992   0.000000
     8  H    2.819486   2.923823   0.000000
     9  H    3.111421   3.787981   3.053151   0.000000
    10  H    2.545455   3.974683   2.475077   1.753134   0.000000
    11  H    2.983689   0.982578   2.781165   3.797092   4.198122
    12  H    4.390541   3.488069   2.251775   3.391043   3.887987
    13  H    3.943957   3.032050   2.910397   2.521433   3.652090
    14  H    5.146360   5.248766   3.413549   2.605435   3.293941
                   11         12         13         14
    11  H    0.000000
    12  H    2.737421   0.000000
    13  H    2.400397   1.638768   0.000000
    14  H    4.805990   2.687853   2.782307   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.85D-17
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.841982   -0.630213    0.360459
      2         16           0        2.547171   -0.192191   -0.109995
      3          6           0       -0.225879    0.229919   -0.309856
      4          7           0       -0.226558    1.646777    0.057723
      5          6           0       -1.625290   -0.371631   -0.067003
      6          8           0       -1.831566   -1.553063   -0.022962
      7          8           0       -2.593125    0.543638    0.052246
      8          1           0       -0.077154    0.178374   -1.391781
      9          1           0        0.739207   -0.597147    1.446150
     10          1           0        0.710059   -1.667028    0.057631
     11          1           0       -2.140525    1.414460    0.004453
     12          1           0        0.443329    2.173429   -0.486604
     13          1           0       -0.005119    1.777267    1.039014
     14          1           0        2.614024    0.975209    0.551137
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.4961684           1.1702730           0.9600507
 Leave Link  202 at Thu Aug 12 20:29:49 2021, MaxMem=  5368709120 cpu:               0.1 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 5 1.00
     Exponent=  9.1849303010D+03 Coefficients= -2.2294387756D-03
     Exponent=  1.3815105503D+03 Coefficients= -1.6683029937D-02
     Exponent=  3.1387147580D+02 Coefficients= -7.5262436116D-02
     Exponent=  8.8053870623D+01 Coefficients= -1.9376827038D-01
     Exponent=  2.7039914905D+01 Coefficients= -1.7718020803D-01
 S 3 1.00
     Exponent=  4.5648731303D+01 Coefficients= -1.0736062573D-01
     Exponent=  4.9664522326D+00 Coefficients=  6.5066293018D-01
     Exponent=  2.0116242047D+00 Coefficients=  5.9712155354D-01
 S 1 1.00
     Exponent=  3.5661077013D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3507221477D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.4999823506D-02 Coefficients=  1.0000000000D+00
 P 5 1.00
     Exponent=  2.6198233439D+02 Coefficients= -9.2729929822D-03
     Exponent=  6.1306894736D+01 Coefficients= -6.6547669241D-02
     Exponent=  1.9103729887D+01 Coefficients= -2.4828595903D-01
     Exponent=  6.6567720378D+00 Coefficients= -4.8703847402D-01
     Exponent=  2.3959635161D+00 Coefficients= -3.9337850312D-01
 P 1 1.00
     Exponent=  6.1776161679D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.6993376871D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.1706793676D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0172853717D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   223 symmetry adapted cartesian basis functions of A   symmetry.
 There are   209 symmetry adapted basis functions of A   symmetry.
   209 basis functions,   315 primitive gaussians,   223 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       374.2750386855 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D3(BJ) Dispersion energy=       -0.0224743703 Hartrees.
 Nuclear repulsion after empirical dispersion term =      374.2525643152 Hartrees.
 Leave Link  301 at Thu Aug 12 20:29:50 2021, MaxMem=  5368709120 cpu:               4.8 elap:               0.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   209 RedAO= T EigKep=  6.39D-05  NBF=   209
 NBsUse=   209 1.00D-06 EigRej= -1.00D+00 NBFU=   209
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   223   223   223   223   223 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Thu Aug 12 20:29:50 2021, MaxMem=  5368709120 cpu:               1.6 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Thu Aug 12 20:29:50 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer07_STD_B3LYPDBJ_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000000   -0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Thu Aug 12 20:29:51 2021, MaxMem=  5368709120 cpu:               1.4 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368605636 LenY=  5368555466
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf= 980000000 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -721.639391044257    
 DIIS: error= 2.90D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -721.639391044257     IErMin= 1 ErrMin= 2.90D-03
 ErrMax= 2.90D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-03 BMatP= 8.81D-03
 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.235 Goal=   None    Shift=    0.000
 GapD=    0.235 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=5.58D-03 MaxDP=2.06D-01              OVMax= 2.48D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.58D-03    CP:  1.00D+00
 E= -721.647383833893     Delta-E=       -0.007992789637 Rises=F Damp=F
 DIIS: error= 8.40D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -721.647383833893     IErMin= 2 ErrMin= 8.40D-04
 ErrMax= 8.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-04 BMatP= 8.81D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.40D-03
 Coeff-Com:  0.620D-01 0.938D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.615D-01 0.939D+00
 Gap=     0.233 Goal=   None    Shift=    0.000
 RMSDP=4.39D-04 MaxDP=2.06D-02 DE=-7.99D-03 OVMax= 6.65D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.32D-04    CP:  1.00D+00  1.05D+00
 E= -721.647294890713     Delta-E=        0.000088943180 Rises=F Damp=F
 DIIS: error= 1.01D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -721.647383833893     IErMin= 2 ErrMin= 8.40D-04
 ErrMax= 1.01D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-04 BMatP= 4.47D-04
 IDIUse=3 WtCom= 2.39D-01 WtEn= 7.61D-01
 Coeff-Com: -0.138D-01 0.550D+00 0.464D+00
 Coeff-En:   0.000D+00 0.548D+00 0.452D+00
 Coeff:     -0.329D-02 0.548D+00 0.455D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.36D-04 MaxDP=4.17D-03 DE= 8.89D-05 OVMax= 4.88D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.46D-05    CP:  1.00D+00  1.05D+00  7.10D-01
 E= -721.647763982144     Delta-E=       -0.000469091431 Rises=F Damp=F
 DIIS: error= 1.89D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -721.647763982144     IErMin= 4 ErrMin= 1.89D-04
 ErrMax= 1.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 4.47D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03
 Coeff-Com: -0.102D-01 0.276D+00 0.263D+00 0.472D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.102D-01 0.275D+00 0.262D+00 0.473D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=3.47D-05 MaxDP=1.21D-03 DE=-4.69D-04 OVMax= 1.20D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.20D-05    CP:  1.00D+00  1.05D+00  7.03D-01  9.02D-01
 E= -721.647780697878     Delta-E=       -0.000016715733 Rises=F Damp=F
 DIIS: error= 4.80D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -721.647780697878     IErMin= 5 ErrMin= 4.80D-05
 ErrMax= 4.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 2.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.401D-02 0.901D-01 0.906D-01 0.230D+00 0.593D+00
 Coeff:     -0.401D-02 0.901D-01 0.906D-01 0.230D+00 0.593D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=8.49D-06 MaxDP=3.25D-04 DE=-1.67D-05 OVMax= 5.85D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.90D-06    CP:  1.00D+00  1.06D+00  7.06D-01  9.14D-01  9.31D-01
 E= -721.647781259099     Delta-E=       -0.000000561221 Rises=F Damp=F
 DIIS: error= 2.51D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -721.647781259099     IErMin= 6 ErrMin= 2.51D-05
 ErrMax= 2.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-07 BMatP= 1.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.612D-03 0.445D-02 0.749D-02 0.571D-01 0.423D+00 0.509D+00
 Coeff:     -0.612D-03 0.445D-02 0.749D-02 0.571D-01 0.423D+00 0.509D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=3.86D-06 MaxDP=1.34D-04 DE=-5.61D-07 OVMax= 2.68D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.33D-06    CP:  1.00D+00  1.06D+00  7.08D-01  9.21D-01  9.57D-01
                    CP:  6.96D-01
 E= -721.647781637413     Delta-E=       -0.000000378314 Rises=F Damp=F
 DIIS: error= 5.43D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -721.647781637413     IErMin= 7 ErrMin= 5.43D-06
 ErrMax= 5.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 5.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.820D-04-0.314D-02-0.146D-02 0.162D-01 0.195D+00 0.271D+00
 Coeff-Com:  0.523D+00
 Coeff:     -0.820D-04-0.314D-02-0.146D-02 0.162D-01 0.195D+00 0.271D+00
 Coeff:      0.523D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=4.21D-05 DE=-3.78D-07 OVMax= 4.08D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  1.00D+00  1.06D+00  7.09D-01  9.23D-01  9.70D-01
                    CP:  6.72D-01  7.97D-01
 E= -721.647781654674     Delta-E=       -0.000000017261 Rises=F Damp=F
 DIIS: error= 1.53D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -721.647781654674     IErMin= 8 ErrMin= 1.53D-06
 ErrMax= 1.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.213D-04-0.187D-02-0.138D-02 0.180D-02 0.491D-01 0.712D-01
 Coeff-Com:  0.250D+00 0.631D+00
 Coeff:      0.213D-04-0.187D-02-0.138D-02 0.180D-02 0.491D-01 0.712D-01
 Coeff:      0.250D+00 0.631D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=3.19D-07 MaxDP=1.66D-05 DE=-1.73D-08 OVMax= 8.26D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.59D-07    CP:  1.00D+00  1.06D+00  7.09D-01  9.23D-01  9.69D-01
                    CP:  6.75D-01  7.99D-01  8.36D-01
 E= -721.647781655841     Delta-E=       -0.000000001167 Rises=F Damp=F
 DIIS: error= 3.49D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -721.647781655841     IErMin= 9 ErrMin= 3.49D-07
 ErrMax= 3.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-11 BMatP= 1.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-04-0.572D-03-0.486D-03-0.665D-03 0.482D-02 0.666D-02
 Coeff-Com:  0.621D-01 0.268D+00 0.661D+00
 Coeff:      0.173D-04-0.572D-03-0.486D-03-0.665D-03 0.482D-02 0.666D-02
 Coeff:      0.621D-01 0.268D+00 0.661D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=5.93D-06 DE=-1.17D-09 OVMax= 2.46D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.34D-08    CP:  1.00D+00  1.06D+00  7.09D-01  9.23D-01  9.71D-01
                    CP:  6.76D-01  8.17D-01  8.57D-01  7.82D-01
 E= -721.647781655946     Delta-E=       -0.000000000105 Rises=F Damp=F
 DIIS: error= 7.64D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -721.647781655946     IErMin=10 ErrMin= 7.64D-08
 ErrMax= 7.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-12 BMatP= 8.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.429D-05-0.802D-04-0.796D-04-0.348D-03-0.109D-02-0.186D-02
 Coeff-Com:  0.799D-02 0.598D-01 0.254D+00 0.681D+00
 Coeff:      0.429D-05-0.802D-04-0.796D-04-0.348D-03-0.109D-02-0.186D-02
 Coeff:      0.799D-02 0.598D-01 0.254D+00 0.681D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=2.93D-08 MaxDP=1.08D-06 DE=-1.05D-10 OVMax= 5.32D-07

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.98D-08    CP:  1.00D+00  1.06D+00  7.09D-01  9.23D-01  9.70D-01
                    CP:  6.76D-01  8.19D-01  8.66D-01  7.89D-01  7.57D-01
 E= -721.647781655935     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 1.71D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -721.647781655946     IErMin=11 ErrMin= 1.71D-08
 ErrMax= 1.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 4.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.419D-06 0.399D-05-0.126D-06-0.713D-04-0.512D-03-0.815D-03
 Coeff-Com: -0.993D-03 0.716D-03 0.361D-01 0.187D+00 0.779D+00
 Coeff:      0.419D-06 0.399D-05-0.126D-06-0.713D-04-0.512D-03-0.815D-03
 Coeff:     -0.993D-03 0.716D-03 0.361D-01 0.187D+00 0.779D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 RMSDP=4.94D-09 MaxDP=1.36D-07 DE= 1.09D-11 OVMax= 1.45D-07

 SCF Done:  E(RB3LYP) =  -721.647781656     A.U. after   11 cycles
            NFock= 11  Conv=0.49D-08     -V/T= 2.0059
 KE= 7.174131893349D+02 PE=-2.450060009904D+03 EE= 6.367464745983D+02
 Leave Link  502 at Thu Aug 12 20:30:10 2021, MaxMem=  5368709120 cpu:             155.6 elap:              19.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   209
 NBasis=   209 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    209 NOA=    32 NOB=    32 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.26862649D+02

 Leave Link  801 at Thu Aug 12 20:30:10 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4257 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 9.44D-14 8.33D-09 XBig12= 1.00D+00 3.12D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 9.44D-14 8.33D-09 XBig12= 3.27D-01 9.86D-02.
     11 vectors produced by pass  2 Test12= 9.44D-14 8.33D-09 XBig12= 4.88D-02 3.17D-02.
     11 vectors produced by pass  3 Test12= 9.44D-14 8.33D-09 XBig12= 3.40D-03 1.08D-02.
     11 vectors produced by pass  4 Test12= 9.44D-14 8.33D-09 XBig12= 1.08D-04 1.69D-03.
     11 vectors produced by pass  5 Test12= 9.44D-14 8.33D-09 XBig12= 2.53D-06 2.20D-04.
     11 vectors produced by pass  6 Test12= 9.44D-14 8.33D-09 XBig12= 3.02D-08 2.44D-05.
     11 vectors produced by pass  7 Test12= 9.44D-14 8.33D-09 XBig12= 2.39D-10 2.22D-06.
      7 vectors produced by pass  8 Test12= 9.44D-14 8.33D-09 XBig12= 1.48D-12 2.46D-07.
      5 vectors produced by pass  9 Test12= 9.44D-14 8.33D-09 XBig12= 8.72D-15 1.51D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14
 Solved reduced A of dimension   100 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.928707D+02
      2  0.528972D+00  0.779905D+02
      3 -0.465520D+00 -0.739326D+00  0.612195D+02
 Isotropic polarizability for W=    0.088559       77.36 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1   0.880279D+02 -0.510286D+01  0.288013D+00
      2  -0.530718D+02  0.634966D+01  0.529381D+00
      3  -0.349560D+02 -0.124680D+01 -0.817394D+00
      4   0.565831D+01  0.152568D+02 -0.228843D+01
      5   0.552862D+01 -0.422551D+01  0.643964D+02
      6   0.523389D+00  0.502829D+01  0.109217D+02
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.265698D+01 -0.327061D+01 -0.239517D+01
      2   0.362458D+01 -0.159151D+01  0.341944D+02
      3  -0.599889D+00 -0.143586D+02  0.390754D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.193708D+01  0.449891D+01 -0.121685D+02
      2  -0.524061D+01 -0.281182D+01  0.993524D+02
      3   0.107612D+02 -0.683286D+02  0.474890D+01
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1   0.673745D+00 -0.181207D+00  0.572850D+00
      2  -0.181207D+00 -0.776724D-01 -0.108096D+01
      3   0.572850D+00 -0.108096D+01 -0.937021D+00
 OR G Eigenvalues:    -1.7305     0.2275     1.1621  Iso=     0.1136
 Eigenvectors:
   (1)  -0.158947   0.528113   0.834166
   (2)   0.666576   0.680668  -0.303919
   (3)   0.728294  -0.507728   0.460218
 w=    0.088559 a.u., Optical Rotation Beta=      0.1136 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =       47.57 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21945 ScalPx= 7.14D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.49D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.57D-14 2.78D-09 XBig12= 1.00D+00 3.74D-01.
     30 vectors produced by pass  1 Test12= 1.57D-14 2.78D-09 XBig12= 1.15D-01 4.99D-02.
     30 vectors produced by pass  2 Test12= 1.57D-14 2.78D-09 XBig12= 7.35D-04 4.62D-03.
     30 vectors produced by pass  3 Test12= 1.57D-14 2.78D-09 XBig12= 4.16D-06 2.77D-04.
     30 vectors produced by pass  4 Test12= 1.57D-14 2.78D-09 XBig12= 2.98D-08 2.17D-05.
     30 vectors produced by pass  5 Test12= 1.57D-14 2.78D-09 XBig12= 7.12D-11 9.40D-07.
     27 vectors produced by pass  6 Test12= 1.57D-14 2.78D-09 XBig12= 9.03D-14 2.85D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.89D-15
 Solved reduced A of dimension   207 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 3.22D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 3.22D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.73D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.928707D+02  0.528972D+00 -0.465520D+00
      2   0.528972D+00  0.779905D+02 -0.739326D+00
      3  -0.465520D+00 -0.739326D+00  0.612195D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.265698D+01 -0.327061D+01 -0.239517D+01
      2   0.362458D+01 -0.159151D+01  0.341944D+02
      3  -0.599889D+00 -0.143586D+02  0.390754D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.880279D+02 -0.510286D+01  0.288013D+00
      2  -0.530718D+02  0.634966D+01  0.529381D+00
      3  -0.349560D+02 -0.124680D+01 -0.817394D+00
      4   0.565831D+01  0.152568D+02 -0.228843D+01
      5   0.552862D+01 -0.422551D+01  0.643964D+02
      6   0.523389D+00  0.502829D+01  0.109217D+02
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.792436D+01 -0.227032D+01  0.139806D+01 -0.362270D+01  0.953439D+00
      2  -0.227032D+01  0.253308D+00  0.566197D+00  0.953439D+00  0.347142D+01
      3   0.139806D+01  0.566197D+00 -0.826372D+00 -0.326826D-04  0.113339D+01
                 6             7             8             9            10 
      1  -0.326826D-04  0.340385D+01 -0.332455D+00  0.171890D+01  0.161045D+02
      2   0.113339D+01 -0.332455D+00  0.124732D+01  0.927905D+00  0.272335D+00
      3  -0.285856D+00  0.171890D+01  0.927905D+00 -0.635518D+01 -0.207533D+01
                11            12            13            14            15 
      1   0.272335D+00 -0.207533D+01 -0.560828D+00  0.231842D+01 -0.189996D+00
      2   0.785506D+00 -0.672094D+00  0.231842D+01 -0.542592D+01 -0.342727D+01
      3  -0.672094D+00  0.259446D+01 -0.189996D+00 -0.342727D+01 -0.249391D+01
                16            17            18            19            20 
      1  -0.405462D+01  0.909654D-02  0.386488D+01  0.382079D+01  0.244926D+01
      2   0.909654D-02 -0.373215D+01 -0.168423D+01  0.244926D+01 -0.737390D+00
      3   0.386488D+01 -0.168423D+01 -0.153835D+01  0.424468D-01  0.459680D+00
                21            22            23            24            25 
      1   0.424468D-01  0.508045D+01  0.285967D+00 -0.209352D+00 -0.185459D+01
      2   0.459680D+00  0.285967D+00 -0.214859D+01 -0.717321D+00  0.120382D+01
      3  -0.716316D+00 -0.209352D+00 -0.717321D+00  0.848714D+00 -0.640077D+00
                26            27            28            29            30 
      1   0.120382D+01 -0.640077D+00 -0.187808D+01 -0.161289D+01  0.100404D+01
      2  -0.722061D+00  0.201528D+00 -0.161289D+01 -0.286251D+01  0.122619D+00
      3   0.201528D+00  0.597951D+01  0.100404D+01  0.122619D+00 -0.147421D+01
                31            32            33            34            35 
      1  -0.218220D+01 -0.251891D+01  0.428406D+00  0.177926D+01  0.134826D+00
      2  -0.251891D+01  0.313366D+01  0.603549D+00  0.134826D+00  0.521583D+00
      3   0.428406D+00  0.603549D+00 -0.120823D+01 -0.150254D+01 -0.134326D+01
                36            37            38            39            40 
      1  -0.150254D+01 -0.417497D+01 -0.258991D+01 -0.286224D+00 -0.203432D+01
      2  -0.134326D+01 -0.258991D+01  0.124439D+01  0.548375D-01  0.308334D+01
      3  -0.390989D+01 -0.286224D+00  0.548375D-01 -0.429743D+00 -0.138815D+00
                41            42            43            44            45 
      1   0.308334D+01 -0.138815D+00  0.248513D+00 -0.271892D+00 -0.227825D+00
      2   0.675810D+01 -0.767331D-01 -0.271892D+00  0.476588D+00  0.236838D+00
      3  -0.767331D-01  0.487866D+00 -0.227825D+00  0.236838D+00 -0.244856D+00
                46            47            48            49            50 
      1  -0.175150D+01 -0.312047D+01  0.718721D-01 -0.440272D+01 -0.332614D+01
      2  -0.312047D+01 -0.260035D+01 -0.149406D+00 -0.332614D+01 -0.132827D+02
      3   0.718721D-01 -0.149406D+00 -0.200579D+00  0.634113D-02  0.575657D-01
                51            52            53            54            55 
      1   0.634113D-02 -0.139430D+00  0.682353D-01 -0.111749D+01 -0.882532D+01
      2   0.575657D-01  0.682353D-01  0.157599D+00 -0.315951D+01  0.208746D+01
      3  -0.240898D+01 -0.111749D+01 -0.315951D+01  0.228702D+00  0.254041D+00
                56            57            58            59            60 
      1   0.208746D+01  0.254041D+00 -0.170899D+01 -0.421245D+01 -0.122604D+00
      2  -0.246919D+01 -0.262764D+00 -0.421245D+01 -0.164995D+01  0.184858D+00
      3  -0.262764D+00 -0.804538D+00 -0.122604D+00  0.184858D+00  0.406642D+00
                61            62            63            64            65 
      1   0.137013D+01  0.373356D-01 -0.196761D+01  0.368511D+00 -0.513880D+00
      2   0.373356D-01  0.867586D-01  0.116143D+01 -0.513880D+00  0.325922D+00
      3  -0.196761D+01  0.116143D+01  0.424955D+00 -0.912975D+00 -0.355823D-01
                66            67            68            69            70 
      1  -0.912975D+00 -0.121363D+01  0.101130D+00  0.111957D+00 -0.190644D+01
      2  -0.355823D-01  0.101130D+00  0.456394D+00 -0.987710D+00 -0.205136D+00
      3   0.868668D+00  0.111957D+00 -0.987710D+00 -0.287659D+00  0.133469D+00
                71            72            73            74            75 
      1  -0.205136D+00  0.133469D+00  0.103530D+00  0.845679D-01  0.978695D+00
      2  -0.136655D+01 -0.181687D-01  0.845679D-01 -0.630717D-01 -0.551172D-01
      3  -0.181687D-01 -0.744801D+01  0.978695D+00 -0.551172D-01 -0.505137D+00
                76            77            78            79            80 
      1   0.100541D+01 -0.289605D+00 -0.144313D+00  0.295553D+01  0.196644D+00
      2  -0.289605D+00 -0.657658D+00  0.892408D+00  0.196644D+00  0.118306D+01
      3  -0.144313D+00  0.892408D+00  0.243309D+00 -0.178344D+01 -0.130113D+01
                81            82            83            84            85 
      1  -0.178344D+01 -0.421484D+00 -0.579790D+00 -0.568724D+00 -0.204231D+01
      2  -0.130113D+01 -0.579790D+00  0.805700D-01 -0.382868D-01 -0.660491D+00
      3   0.765742D+01 -0.568724D+00 -0.382868D-01 -0.392419D-01 -0.134734D+00
                86            87            88            89            90 
      1  -0.660491D+00 -0.134734D+00 -0.183046D+01 -0.251111D+00 -0.275500D+00
      2  -0.772778D+01 -0.645037D+00 -0.251111D+00 -0.145055D+01 -0.118860D+01
      3  -0.645037D+00 -0.101650D+01 -0.275500D+00 -0.118860D+01 -0.158635D+00
                91            92            93            94            95 
      1   0.155205D+01  0.200577D+01 -0.855548D-01  0.536285D+01  0.175633D-02
      2   0.200577D+01  0.671543D+00  0.112892D+00  0.175633D-02  0.516923D+01
      3  -0.855548D-01  0.112892D+00 -0.400086D+00  0.225053D-01  0.276274D-01
                96            97            98            99           100 
      1   0.225053D-01 -0.361615D+00 -0.873154D-01 -0.739746D+00  0.274399D+01
      2   0.276274D-01 -0.873154D-01 -0.168977D+00  0.620052D+00  0.189860D+01
      3   0.905791D+00 -0.739746D+00  0.620052D+00 -0.618469D-01 -0.900348D+00
               101           102           103           104           105 
      1   0.189860D+01 -0.900348D+00  0.275629D+01  0.222550D+01 -0.704750D+00
      2   0.350842D+01 -0.891189D+00  0.222550D+01  0.393520D+01 -0.970386D+00
      3  -0.891189D+00  0.105902D+01 -0.704750D+00 -0.970386D+00  0.117242D+01
               106           107           108           109           110 
      1  -0.250232D+01 -0.100133D+01  0.925891D+00 -0.363307D+00  0.634832D+00
      2  -0.100133D+01 -0.225904D+01  0.153629D+01  0.634832D+00  0.424104D+00
      3   0.925891D+00  0.153629D+01 -0.153099D+01  0.459140D+00  0.580610D+00
               111           112           113           114           115 
      1   0.459140D+00  0.622504D+00  0.211109D+00  0.386333D+00  0.167908D+01
      2   0.580610D+00  0.211109D+00  0.142663D+01  0.903696D+00  0.161025D+00
      3   0.563581D+00  0.386333D+00  0.903696D+00  0.982986D+00  0.950519D+00
               116           117           118           119           120 
      1   0.161025D+00  0.950519D+00  0.645612D+00  0.125443D+01  0.620857D+00
      2   0.246596D+01  0.215597D+01  0.125443D+01  0.143874D+01  0.207603D+00
      3   0.215597D+01  0.593884D+01  0.620857D+00  0.207603D+00  0.310491D+00
               121           122           123           124           125 
      1   0.294018D+01  0.182692D+01  0.689053D+00  0.121311D+01  0.338258D+00
      2   0.182692D+01  0.654194D+01  0.302137D+01  0.338258D+00  0.356044D+01
      3   0.689053D+00  0.302137D+01  0.265342D+01  0.660572D+00  0.185487D+01
               126 
      1   0.660572D+00
      2   0.185487D+01
      3   0.101832D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.159588D+01 -0.180111D+01  0.103968D+01 -0.117096D+01  0.610147D+01
      2   0.380234D+01  0.190005D+01 -0.291785D+01  0.180533D+00  0.124331D+01
      3   0.323729D+01  0.316458D+01 -0.302257D+01  0.125201D+02 -0.421795D+01
                 6             7             8             9            10 
      1  -0.232496D+01  0.313644D+01  0.327520D+01 -0.473769D+01 -0.371772D-01
      2  -0.179488D+01 -0.110789D+02 -0.169376D+00 -0.233019D+01 -0.942936D+01
      3  -0.221586D+01 -0.196631D+01 -0.938949D+00 -0.151409D+01 -0.816991D+01
                11            12            13            14            15 
      1   0.219236D+01  0.947241D+00  0.292108D+01 -0.147094D+01 -0.565885D+01
      2  -0.180783D+01  0.128044D+02  0.456324D+00 -0.104707D+02 -0.839842D+01
      3  -0.766705D+01  0.268155D+01  0.918288D+01  0.170533D+02  0.104925D+02
                16            17            18            19            20 
      1   0.358405D+01  0.976213D+01  0.550379D+00 -0.228592D+01  0.998170D+00
      2  -0.532470D+01 -0.496756D+01 -0.316877D+01  0.398527D+01 -0.136075D+01
      3  -0.287862D+01  0.116097D+02  0.261557D+01  0.614225D+01 -0.658048D+01
                21            22            23            24            25 
      1  -0.993856D+00  0.141098D+01  0.808577D-03 -0.315952D+00 -0.230819D+01
      2   0.317384D+01  0.131311D+01 -0.319426D+01  0.378707D+01 -0.218924D+01
      3   0.406214D+00 -0.385291D+01 -0.298973D+01  0.361146D+00  0.169101D+01
                26            27            28            29            30 
      1   0.421292D+01 -0.163779D+00 -0.324647D+01 -0.928192D+00  0.484319D+01
      2   0.316848D+00 -0.437867D+01 -0.220291D+01  0.235813D+01  0.536434D+01
      3   0.179582D+01  0.101011D-01 -0.649982D+01 -0.115676D+02  0.145442D+01
                31            32            33            34            35 
      1  -0.263116D+01 -0.324554D+01 -0.207398D+01  0.471653D+01  0.722261D+01
      2   0.148006D+00  0.139246D+01 -0.140630D+01 -0.158789D+01 -0.388083D+00
      3  -0.301320D+00 -0.408454D-01  0.837446D+00  0.580100D+01  0.627322D-01
                36            37            38            39            40 
      1   0.827493D+01  0.141299D+01  0.771320D+00  0.117801D+00  0.190268D+01
      2   0.360173D+01 -0.379608D+01  0.441409D+00 -0.658625D+01 -0.118825D+01
      3  -0.454212D+01 -0.813305D+01  0.188687D+01 -0.193678D+00  0.919580D+00
                41            42            43            44            45 
      1   0.223700D+00  0.982383D+01  0.245051D+00  0.965811D+01 -0.397143D+00
      2   0.202317D+01 -0.242769D+01 -0.181297D+02 -0.202973D+01  0.348959D+01
      3   0.131926D+02 -0.132116D+01  0.447748D+01 -0.184495D+01  0.129780D+01
                46            47            48            49            50 
      1   0.149138D-01 -0.204452D-01 -0.282220D+01 -0.179578D+00  0.103155D+01
      2  -0.228524D+00 -0.106581D+00  0.560102D+01 -0.139157D+01 -0.127685D+01
      3  -0.148356D+01 -0.677948D+01 -0.913617D-02  0.109920D+02 -0.232626D+02
                51            52            53            54            55 
      1  -0.116186D+02 -0.639522D+00  0.785076D+00  0.570824D+00 -0.103596D+01
      2   0.560866D+01  0.295944D+01  0.588670D+01 -0.105522D+01 -0.255103D+00
      3   0.637232D+00 -0.239831D+01  0.361773D+00 -0.566312D+01 -0.385719D+01
                56            57            58            59            60 
      1  -0.302525D+00  0.277610D+01  0.163416D+00 -0.300859D+00 -0.376284D+01
      2  -0.278017D+00  0.982779D+01  0.108045D+01 -0.110984D-01 -0.164455D+01
      3  -0.179206D+02  0.127979D+00 -0.147663D+02 -0.112604D+02 -0.257223D+00
                61            62            63            64            65 
      1   0.450238D+00  0.202935D+01 -0.300918D+00  0.497794D+00 -0.911032D+00
      2   0.625240D+01 -0.122523D+01 -0.216835D+01  0.218851D+01 -0.272864D+00
      3  -0.990610D+00  0.207048D+01  0.218670D+01  0.421442D+00 -0.277137D+00
                66            67            68            69            70 
      1   0.151792D+00 -0.467368D+00 -0.498784D+00 -0.350171D+00  0.322635D+00
      2   0.310331D+00 -0.171447D+00  0.586466D+00 -0.408027D-01 -0.309301D+01
      3  -0.956700D-01  0.211194D+01  0.210214D-01  0.808314D-01 -0.594166D+00
                71            72            73            74            75 
      1   0.243579D+01  0.124736D+01  0.747153D+00 -0.812679D+00 -0.894706D+00
      2   0.168413D-01  0.243618D+01  0.203788D+01 -0.520186D+00  0.236587D+01
      3  -0.549883D+00  0.767620D+00  0.378138D+00 -0.205506D+01 -0.310649D+00
                76            77            78            79            80 
      1  -0.607448D+00  0.265103D+00 -0.162580D+00 -0.246265D+01  0.179611D+01
      2  -0.505355D+00  0.646676D+00  0.119591D+00 -0.435592D+01 -0.700532D+00
      3   0.209909D+00  0.723167D+00 -0.242708D+00 -0.286962D+01 -0.445119D+00
                81            82            83            84            85 
      1   0.682383D+01 -0.819529D+00 -0.290865D-01 -0.490509D+00 -0.320796D-01
      2   0.458856D+01 -0.454554D+00  0.140145D+00  0.966050D+00 -0.210751D+00
      3   0.257752D+01  0.323914D+01 -0.114612D+00  0.869422D+00  0.646240D+01
                86            87            88            89            90 
      1  -0.357848D+01 -0.301932D+01 -0.313455D+00 -0.101108D+01 -0.269748D+00
      2  -0.212561D+00 -0.721369D+00 -0.125061D+01 -0.904054D+00 -0.389644D+00
      3   0.910422D+01  0.937942D+00  0.287305D+01  0.215054D+01  0.146548D+01
                91            92            93            94            95 
      1   0.606952D+00  0.126075D+00  0.819987D+00 -0.847132D-01  0.456810D+00
      2  -0.738344D-01 -0.538877D+00 -0.126722D+01 -0.137828D+00 -0.504881D+00
      3   0.902169D+01  0.943896D+01  0.199468D+00  0.136346D+02  0.195390D+02
                96            97            98            99           100 
      1  -0.118179D+01  0.110161D+01  0.101878D+01  0.354557D+00  0.244385D+01
      2  -0.252358D+01 -0.166051D+01 -0.197625D+01  0.581900D-01  0.254269D+01
      3   0.738357D+00 -0.394261D+00 -0.102596D+01  0.183664D+00  0.106499D+02
               101           102           103           104           105 
      1   0.169603D+01 -0.337957D+01  0.164022D+01  0.214170D+01 -0.264791D+01
      2  -0.666418D+00  0.905926D-02  0.255959D+00  0.658698D+00  0.601419D+00
      3   0.299509D+01 -0.205894D+01  0.849728D+01  0.507322D+01 -0.205734D+01
               106           107           108           109           110 
      1  -0.300481D+01 -0.143190D+01  0.246786D+01 -0.757817D+00 -0.415793D+00
      2  -0.263511D+01  0.682805D+00 -0.720929D+00 -0.130499D+01  0.839262D-01
      3  -0.754180D+01 -0.254399D+01  0.217587D+01  0.594089D+00  0.120416D+01
               111           112           113           114           115 
      1  -0.204888D+01 -0.524134D+00 -0.192698D+01 -0.264156D+01 -0.313571D+01
      2  -0.567044D+00 -0.222578D+00 -0.645290D+00  0.112109D+00 -0.349021D+01
      3   0.693651D+00  0.235448D+01  0.593315D+00  0.128398D+01  0.374673D+01
               116           117           118           119           120 
      1  -0.251164D+01 -0.126578D+02  0.863344D+00 -0.563087D+00 -0.660530D-01
      2  -0.675830D+00 -0.295828D+01  0.295586D+01  0.258046D+00  0.152538D+01
      3   0.163535D+01  0.387316D+01 -0.580497D+01 -0.472354D+01 -0.371690D+00
               121           122           123           124           125 
      1  -0.210812D+01  0.117025D+01 -0.467505D+01 -0.142762D+01  0.175442D+01
      2   0.393388D+00  0.976490D+01  0.872875D+01 -0.852505D+00  0.586877D+01
      3  -0.152825D+01 -0.232637D+02 -0.950825D+01  0.104444D+01 -0.123376D+02
               126 
      1  -0.213301D+01
      2   0.322895D+01
      3  -0.543416D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.438325D+02 -0.528288D+01  0.531181D+01 -0.157095D+02  0.132856D+02
      2   0.243086D+02  0.267343D+01 -0.424591D+01  0.985381D+01 -0.154213D+02
      3   0.195239D+02  0.260945D+01 -0.106590D+01  0.585571D+01  0.213569D+01
      4   0.182514D+00 -0.550483D+01  0.283211D+01  0.832999D+01  0.266753D+01
      5   0.817670D+01  0.398977D+01 -0.123649D+02 -0.335189D+00  0.198196D+01
      6  -0.384859D+01  0.136756D+01 -0.692810D+00  0.133790D+01 -0.383147D+01
                 6             7             8             9            10 
      1   0.149804D+01  0.119068D+02  0.876117D+00  0.154143D+02  0.979812D+02
      2  -0.281271D+01 -0.102831D+02 -0.380522D+01 -0.748206D+00 -0.544589D+02
      3   0.131467D+01 -0.162372D+01  0.292911D+01 -0.146661D+02 -0.435222D+02
      4   0.912666D+00 -0.304761D+01  0.150959D+01  0.201220D+01 -0.420575D+01
      5  -0.381955D+01  0.656166D+01  0.160349D+01 -0.516239D+01 -0.118930D+02
      6   0.139148D+01 -0.530643D+00  0.144017D+01  0.342277D+01  0.271571D-01
                11            12            13            14            15 
      1   0.135543D+01 -0.125257D+02  0.513902D+01  0.343832D+00 -0.118523D+00
      2  -0.295744D+01  0.584544D+01 -0.766509D+01  0.999645D+01 -0.411862D+01
      3   0.160202D+01  0.668030D+01  0.252607D+01 -0.103403D+02  0.423714D+01
      4   0.162798D+02 -0.501843D+01  0.241743D+02 -0.337173D+02 -0.165444D+02
      5  -0.561737D+01  0.298451D+02 -0.365120D+01 -0.180624D+02 -0.126535D+02
      6   0.341730D+00 -0.120114D+01 -0.217494D+01 -0.711979D+01  0.148358D+02
                16            17            18            19            20 
      1  -0.190106D+02  0.346753D+01  0.326958D+01  0.147553D+01 -0.347929D+01
      2   0.755549D+01 -0.129205D+01 -0.204254D+02  0.344310D+01  0.315267D+01
      3   0.114551D+02 -0.217548D+01  0.171559D+02 -0.491864D+01  0.326616D+00
      4   0.317879D+00 -0.182968D+02 -0.107544D+02 -0.614429D+01  0.729482D+01
      5   0.353197D+02 -0.107060D+02 -0.516343D+01  0.348033D+01 -0.343029D+00
      6  -0.409857D+01  0.116749D+02 -0.368671D+01  0.112256D+01 -0.128485D+01
                21            22            23            24            25 
      1  -0.785270D+00  0.988339D+01  0.209186D+00  0.177472D+01 -0.952531D+01
      2  -0.162488D+01 -0.454700D+01 -0.417659D+01 -0.545449D+00  0.450827D+01
      3   0.241015D+01 -0.533639D+01  0.396740D+01 -0.122927D+01  0.501704D+01
      4  -0.630628D+00 -0.725343D+01  0.921920D+01 -0.150485D+01 -0.286869D+01
      5   0.221225D+01 -0.314321D-01 -0.942705D+00  0.429091D+01 -0.816781D+00
      6  -0.224122D+00 -0.286012D+01 -0.642342D+00 -0.239827D+01  0.760948D-01
                26            27            28            29            30 
      1  -0.177605D+00  0.659136D+01  0.163421D+02  0.101541D+02  0.378680D+00
      2  -0.225029D+01  0.862853D+01 -0.139072D+02 -0.140433D+02  0.254553D+01
      3   0.242790D+01 -0.152199D+02 -0.243493D+01  0.388920D+01 -0.292421D+01
      4  -0.657039D+00  0.688929D+00 -0.464737D+01 -0.454637D+01  0.296642D+01
      5  -0.118387D+00 -0.243549D+01  0.606687D+00  0.164079D+01  0.515769D+01
      6   0.131934D+01  0.167254D+01  0.527261D+01  0.278044D+01 -0.870354D+01
                31            32            33            34            35 
      1   0.258225D+01 -0.114222D+02 -0.141759D+01 -0.766816D+00  0.461137D+00
      2  -0.842745D+01  0.200164D+02  0.362242D+01  0.287320D+01  0.379227D+01
      3   0.584520D+01 -0.859423D+01 -0.220483D+01 -0.210638D+01 -0.425341D+01
      4   0.241327D+01 -0.136753D+02  0.162531D+01  0.373589D+01  0.162737D+01
      5   0.933017D+00  0.837543D+00 -0.282256D+01  0.407365D+01 -0.219784D+01
      6   0.316174D+01  0.474597D+01  0.582225D+00 -0.823340D+01 -0.432947D+01
                36            37            38            39            40 
      1   0.648375D+01 -0.107700D+02  0.143631D+02 -0.458339D+00 -0.224114D+01
      2  -0.351821D+01  0.348465D+01 -0.127153D+02 -0.122940D+01 -0.436436D+01
      3  -0.296555D+01  0.728534D+01 -0.164781D+01  0.168774D+01  0.660550D+01
      4  -0.656291D+01  0.991870D+01 -0.154296D+02  0.148197D+00 -0.259624D+02
      5   0.192680D+01 -0.138500D+01 -0.285671D+00 -0.917946D+01 -0.273678D+01
      6  -0.132736D+02 -0.561851D+00 -0.803375D-01  0.162446D+01 -0.859607D+00
                41            42            43            44            45 
      1   0.641701D+01  0.726906D-01  0.469793D+01 -0.386827D+01 -0.433702D+01
      2  -0.187080D+02  0.965131D-01 -0.364904D+01  0.266638D+01 -0.646375D+01
      3   0.122910D+02 -0.169204D+00 -0.104889D+01  0.120189D+01  0.108008D+02
      4  -0.303092D+02  0.700849D+00  0.176949D+00  0.315908D+01 -0.272327D+01
      5   0.155966D+00 -0.306122D+01  0.338986D+01 -0.224338D+01  0.419041D+01
      6  -0.175677D+01 -0.135253D+02 -0.124327D+00  0.350018D+01  0.951079D+00
                46            47            48            49            50 
      1   0.124470D+02  0.598629D+01 -0.144809D+00  0.124655D+02 -0.236622D+02
      2  -0.229533D+01  0.261935D+01  0.421029D+00  0.223751D+01  0.447107D+02
      3  -0.101517D+02 -0.860564D+01 -0.276220D+00 -0.147030D+02 -0.210486D+02
      4   0.191865D+02  0.243697D+02  0.670422D-02  0.291465D+02  0.574190D+02
      5   0.703700D+00  0.189004D+00  0.884701D+01  0.171941D+01  0.631179D+00
      6   0.410702D+00  0.515275D+00  0.385194D+01  0.118121D+01  0.147724D+01
                51            52            53            54            55 
      1  -0.712274D+00 -0.115059D+01  0.351056D+00 -0.397314D+01  0.575637D+02
      2   0.129443D+00  0.117634D+01 -0.875789D+00  0.301898D+01 -0.340085D+02
      3   0.582831D+00 -0.257534D-01  0.524732D+00  0.954163D+00 -0.235552D+02
      4   0.259105D+00 -0.349663D+00 -0.121310D+01  0.132501D+02 -0.231362D+02
      5   0.111348D+02  0.971890D+01  0.136042D+02 -0.913692D+00 -0.350569D+00
      6   0.175631D+02  0.422874D+01  0.140972D+02 -0.388272D+00  0.501849D+00
                56            57            58            59            60 
      1  -0.102771D+02  0.239350D+00  0.656010D+01  0.142027D+02 -0.684784D+00
      2   0.313108D+01  0.235171D+00 -0.746195D+01 -0.628661D+01  0.333636D+00
      3   0.714597D+01 -0.474522D+00  0.901853D+00 -0.791606D+01  0.351148D+00
      4   0.221630D+02  0.338054D+00  0.216512D+02 -0.193550D+01 -0.932926D+00
      5  -0.157611D+00  0.180244D+02 -0.389830D+00 -0.106763D+01 -0.421712D+01
      6  -0.281451D+00 -0.460376D+01 -0.807214D+00  0.105268D+01  0.724581D+01
                61            62            63            64            65 
      1  -0.198681D+01  0.131103D+01  0.674426D+01  0.203421D-01  0.599273D+00
      2   0.169724D+01 -0.212200D+00 -0.849556D+01 -0.321818D+01 -0.314987D+00
      3   0.289563D+00 -0.109883D+01  0.175130D+01  0.319784D+01 -0.284285D+00
      4   0.101548D+01 -0.202359D+01 -0.566400D+01  0.372860D+00  0.143773D+00
      5   0.164002D+02 -0.627514D+01 -0.369846D+01 -0.601259D+00  0.152816D-01
      6  -0.207395D+01  0.519070D+01  0.581966D+00 -0.507051D+00  0.387115D+00
                66            67            68            69            70 
      1   0.104801D+01  0.321796D+00 -0.446347D+01 -0.312644D+00  0.195370D+01
      2   0.981642D+00  0.524576D+00  0.779778D+00 -0.105637D+01  0.104625D+01
      3  -0.202966D+01 -0.846372D+00  0.368369D+01  0.136901D+01 -0.299996D+01
      4  -0.167277D+00  0.204090D+01 -0.754393D+00  0.258398D+00  0.131188D+01
      5   0.417219D+01  0.388041D+00  0.394362D-01 -0.457817D-02  0.347744D+01
      6   0.444476D+00  0.410294D+00  0.530289D+00  0.629113D+01  0.144648D+00
                71            72            73            74            75 
      1   0.127525D+01 -0.177201D+02  0.276866D+01 -0.710751D-01  0.371511D+01
      2  -0.104793D+01 -0.124405D+02 -0.449695D+01  0.213548D+00  0.557903D+00
      3  -0.227318D+00  0.301605D+02  0.172829D+01 -0.142472D+00 -0.427301D+01
      4   0.930980D+00 -0.781699D+00  0.269014D+00  0.276749D+01 -0.191753D+01
      5   0.338131D-02  0.126587D+01 -0.139447D+01 -0.148632D+01  0.752718D+01
      6   0.358902D+01 -0.259028D+01 -0.981614D+00 -0.119062D+01  0.867437D+00
                76            77            78            79            80 
      1   0.241657D+01 -0.524184D+01  0.112978D+01  0.115045D+02  0.471527D+01
      2  -0.108677D+01  0.267131D+01 -0.964159D+00 -0.175750D+01 -0.689447D+00
      3  -0.132980D+01  0.257053D+01 -0.165623D+00 -0.974699D+01 -0.402583D+01
      4   0.746024D+00 -0.657058D+00  0.709604D+00 -0.794492D+00  0.519955D+00
      5  -0.111841D+01  0.417660D+00  0.199237D+00  0.147144D+01 -0.142085D+01
      6  -0.145678D+01 -0.198813D+01  0.536209D+01  0.150130D+01  0.549386D+01
                81            82            83            84            85 
      1  -0.258914D+02  0.223878D+01 -0.119840D+01 -0.106823D+01 -0.600154D+01
      2  -0.697889D+01  0.113273D+01  0.111684D+01  0.130846D+01  0.489419D+01
      3   0.328703D+02 -0.337151D+01  0.815518D-01 -0.240222D+00  0.110735D+01
      4  -0.992263D+00  0.238290D+00  0.479525D+01  0.158050D+00  0.262689D+01
      5   0.592787D+01 -0.840080D+00 -0.270102D+00  0.122337D+01 -0.971398D+00
      6  -0.991969D+01  0.759712D+00  0.573573D-01  0.546911D-01 -0.218228D+00
                86            87            88            89            90 
      1  -0.195179D+02 -0.156450D+01 -0.397284D+01 -0.389420D+01 -0.520910D+01
      2   0.285389D+02  0.306488D+01  0.291566D+01  0.470183D+01  0.284868D+01
      3  -0.902103D+01 -0.150037D+01  0.105718D+01 -0.807620D+00  0.236042D+01
      4  -0.106599D+02 -0.920063D+00 -0.302247D+00 -0.254482D+01 -0.152573D+01
      5  -0.130106D+01 -0.156625D+01  0.602749D+00 -0.165718D+01 -0.466581D+00
      6   0.591993D+00  0.426969D+01  0.640311D+00  0.582419D+01  0.164415D+01
                91            92            93            94            95 
      1  -0.133194D+02 -0.518526D+01 -0.947535D-01 -0.189189D+02 -0.678108D+01
      2   0.109752D+02  0.197394D+01  0.246036D+00  0.989173D+01  0.108837D+02
      3   0.234422D+01  0.321132D+01 -0.151282D+00  0.902722D+01 -0.410260D+01
      4  -0.382739D+01 -0.542708D+00 -0.303201D+00  0.856911D+01 -0.219660D+02
      5   0.365213D+00  0.290798D+00 -0.170835D+01  0.759972D+00  0.376072D+00
      6  -0.152704D+00 -0.947980D-01 -0.148827D+01  0.317739D+00 -0.195107D+00
                96            97            98            99           100 
      1   0.198161D+00  0.956137D+00  0.308235D+00 -0.556622D+00 -0.269801D+01
      2  -0.200565D+00 -0.622903D+00 -0.321313D+00 -0.338590D-01  0.677149D+01
      3   0.240378D-02 -0.333234D+00  0.130774D-01  0.590481D+00 -0.407348D+01
      4  -0.122609D+00 -0.272849D+00  0.628341D+00 -0.325804D+01  0.729809D+01
      5  -0.459209D+01  0.362451D+01 -0.291021D+01  0.253377D+00 -0.163668D+01
      6   0.191290D+01 -0.201647D+01  0.283782D+01 -0.423113D+00 -0.547196D+01
               101           102           103           104           105 
      1  -0.999038D+01  0.198189D+01 -0.572274D+01 -0.110617D+02  0.294442D+01
      2   0.146369D+02 -0.379947D+01  0.945933D+01  0.177548D+02 -0.504593D+01
      3  -0.464654D+01  0.181758D+01 -0.373659D+01 -0.669314D+01  0.210151D+01
      4   0.102488D+02 -0.398682D+01  0.904489D+01  0.797679D+01 -0.286367D+01
      5  -0.240226D+01  0.164284D+01 -0.320357D+00 -0.157485D+01  0.145885D+01
      6  -0.566915D+01  0.600349D+01 -0.443693D+01 -0.663724D+01  0.563643D+01
               106           107           108           109           110 
      1   0.238591D+01  0.694933D+01 -0.593374D+01 -0.204840D+01 -0.227387D+01
      2  -0.370557D+01 -0.793891D+01  0.432385D+01  0.163829D+01  0.245723D+01
      3   0.131965D+01  0.989587D+00  0.160988D+01  0.410108D+00 -0.183362D+00
      4  -0.493125D+01 -0.408543D+01  0.448575D+01 -0.215695D-01  0.283823D+01
      5   0.166592D+01  0.236411D+01 -0.236125D+01  0.619859D+00  0.121978D+01
      6   0.561433D+01  0.885815D+01 -0.685656D+01  0.155782D+01  0.259983D+01
               111           112           113           114           115 
      1  -0.196665D+01 -0.283397D+00 -0.481003D+01 -0.307260D+01 -0.378604D+00
      2   0.111285D+01  0.450714D+00  0.518398D+01  0.352521D+01 -0.573343D+00
      3   0.853810D+00 -0.167317D+00 -0.373945D+00 -0.452606D+00  0.951947D+00
      4   0.200991D+01  0.327116D+01  0.174911D+01  0.118336D+01  0.349564D+01
      5   0.174311D+01  0.188139D+00  0.348355D+00  0.109872D+01  0.221852D+01
      6   0.365217D+01  0.201433D+01  0.448258D+01  0.697572D+01  0.410884D+01
               116           117           118           119           120 
      1  -0.835299D+01 -0.128934D+02  0.565848D+01  0.600532D+01  0.374825D+01
      2   0.605598D+01 -0.699077D-01 -0.128278D+01 -0.229667D+01 -0.204405D+01
      3   0.229701D+01  0.129634D+02 -0.437570D+01 -0.370865D+01 -0.170420D+01
      4   0.142777D+01  0.240531D+01  0.504554D+01  0.131131D+02  0.282512D+01
      5   0.539181D-01  0.141634D+00  0.368306D+01  0.247761D+01  0.407702D+01
      6   0.107649D+02  0.226886D+02  0.187135D+01  0.551905D+00  0.414987D+00
               121           122           123           124           125 
      1   0.915603D+01  0.508363D+00  0.757988D+00  0.369696D+01 -0.292902D+01
      2  -0.305394D+01  0.804372D+01  0.298595D+01 -0.870684D+00  0.170960D+01
      3  -0.610209D+01 -0.855208D+01 -0.374394D+01 -0.282627D+01  0.121942D+01
      4   0.140724D+02  0.351721D+02  0.167737D+02  0.251309D+01  0.190177D+02
      5   0.556603D+01  0.181605D+02  0.145543D+02  0.516290D+01  0.104288D+02
      6   0.392508D+01  0.855077D+01  0.507668D+01  0.129208D+01  0.772953D+01
               126 
      1  -0.280168D+01
      2  -0.458735D+00
      3   0.326041D+01
      4   0.942005D+01
      5   0.602981D+01
      6   0.543783D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug 12 20:33:38 2021, MaxMem=  5368709120 cpu:            1655.0 elap:             207.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -88.87247 -19.19007 -19.13659 -14.36543 -10.32731
 Alpha  occ. eigenvalues --  -10.26020 -10.23961  -7.96217  -5.93159  -5.92811
 Alpha  occ. eigenvalues --   -5.92153  -1.10442  -1.02361  -0.93089  -0.81072
 Alpha  occ. eigenvalues --   -0.73332  -0.64565  -0.61126  -0.56888  -0.52543
 Alpha  occ. eigenvalues --   -0.49880  -0.48250  -0.45832  -0.45055  -0.42037
 Alpha  occ. eigenvalues --   -0.40101  -0.39120  -0.35278  -0.33253  -0.31913
 Alpha  occ. eigenvalues --   -0.28340  -0.26257
 Alpha virt. eigenvalues --   -0.03090  -0.01001   0.00571   0.01939   0.02629
 Alpha virt. eigenvalues --    0.03256   0.05633   0.05943   0.06553   0.07584
 Alpha virt. eigenvalues --    0.08246   0.09291   0.10878   0.11428   0.11897
 Alpha virt. eigenvalues --    0.13035   0.13675   0.13939   0.14548   0.16303
 Alpha virt. eigenvalues --    0.17250   0.17284   0.18398   0.18569   0.20333
 Alpha virt. eigenvalues --    0.21482   0.21818   0.23119   0.24202   0.25491
 Alpha virt. eigenvalues --    0.26415   0.26897   0.28231   0.28747   0.29565
 Alpha virt. eigenvalues --    0.30941   0.31384   0.32296   0.32675   0.33165
 Alpha virt. eigenvalues --    0.33791   0.34940   0.35734   0.36429   0.36716
 Alpha virt. eigenvalues --    0.37230   0.38668   0.38892   0.40151   0.41406
 Alpha virt. eigenvalues --    0.41705   0.42165   0.44076   0.44236   0.44714
 Alpha virt. eigenvalues --    0.45683   0.46764   0.47278   0.47764   0.48741
 Alpha virt. eigenvalues --    0.49181   0.49938   0.50716   0.51828   0.53152
 Alpha virt. eigenvalues --    0.54463   0.55193   0.56491   0.57978   0.60013
 Alpha virt. eigenvalues --    0.61044   0.62432   0.63247   0.64003   0.64894
 Alpha virt. eigenvalues --    0.67552   0.68508   0.69243   0.71243   0.71919
 Alpha virt. eigenvalues --    0.72930   0.74048   0.74399   0.77489   0.79880
 Alpha virt. eigenvalues --    0.81024   0.82807   0.85270   0.86775   0.86986
 Alpha virt. eigenvalues --    0.88823   0.91597   0.93365   0.95573   0.97388
 Alpha virt. eigenvalues --    0.97903   1.01148   1.03018   1.03073   1.04648
 Alpha virt. eigenvalues --    1.06473   1.07847   1.09832   1.11287   1.13694
 Alpha virt. eigenvalues --    1.16583   1.18281   1.20882   1.21605   1.26678
 Alpha virt. eigenvalues --    1.31073   1.32400   1.37000   1.37347   1.40082
 Alpha virt. eigenvalues --    1.44883   1.47709   1.50624   1.52218   1.56305
 Alpha virt. eigenvalues --    1.59412   1.63642   1.65974   1.68124   1.69258
 Alpha virt. eigenvalues --    1.73488   1.74695   1.77275   1.79237   1.82118
 Alpha virt. eigenvalues --    1.82670   1.85434   1.87121   1.89982   1.91014
 Alpha virt. eigenvalues --    1.93842   1.96208   1.96859   2.00615   2.02181
 Alpha virt. eigenvalues --    2.06254   2.07122   2.12500   2.13352   2.14568
 Alpha virt. eigenvalues --    2.17546   2.19486   2.24134   2.27335   2.28049
 Alpha virt. eigenvalues --    2.31061   2.34691   2.38747   2.41968   2.46769
 Alpha virt. eigenvalues --    2.51827   2.56299   2.58467   2.72106   2.81730
 Alpha virt. eigenvalues --    2.85184   2.87185   2.89387   2.93746   2.97627
 Alpha virt. eigenvalues --    3.03118   3.05270   3.07765   3.12437   3.16368
 Alpha virt. eigenvalues --    3.25511   3.36278   3.44457   3.52811   3.60426
 Alpha virt. eigenvalues --    3.81488   3.94021
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.613425   0.293170   0.137945   0.020760  -0.038611  -0.026833
     2  S    0.293170  15.805390  -0.239299   0.003912   0.048788   0.001944
     3  C    0.137945  -0.239299   6.017775  -0.027201  -0.530454   0.077323
     4  N    0.020760   0.003912  -0.027201   7.160300  -0.141968   0.012388
     5  C   -0.038611   0.048788  -0.530454  -0.141968   5.793559   0.089957
     6  O   -0.026833   0.001944   0.077323   0.012388   0.089957   8.323184
     7  O   -0.006635   0.002908   0.017823   0.019911  -0.007001   0.052251
     8  H    0.046251  -0.004775   0.248556   0.047884   0.001490  -0.012599
     9  H    0.307561  -0.020515   0.041979  -0.008619   0.054729  -0.004023
    10  H    0.358215  -0.021830   0.044435   0.001863  -0.039859  -0.000891
    11  H    0.005721   0.000227  -0.026943  -0.035846   0.119196  -0.021890
    12  H   -0.008299   0.024649   0.121177   0.000634   0.022359  -0.000507
    13  H   -0.047195  -0.004378   0.047019   0.191867   0.042251  -0.007262
    14  H    0.012038   0.331217  -0.028502   0.004321  -0.000669  -0.000651
               7          8          9         10         11         12
     1  C   -0.006635   0.046251   0.307561   0.358215   0.005721  -0.008299
     2  S    0.002908  -0.004775  -0.020515  -0.021830   0.000227   0.024649
     3  C    0.017823   0.248556   0.041979   0.044435  -0.026943   0.121177
     4  N    0.019911   0.047884  -0.008619   0.001863  -0.035846   0.000634
     5  C   -0.007001   0.001490   0.054729  -0.039859   0.119196   0.022359
     6  O    0.052251  -0.012599  -0.004023  -0.000891  -0.021890  -0.000507
     7  O    8.092437  -0.001816  -0.010534   0.006671   0.205890  -0.000609
     8  H   -0.001816   0.803890   0.013271   0.017632  -0.007182  -0.043592
     9  H   -0.010534   0.013271   0.674663   0.011975   0.004126   0.001878
    10  H    0.006671   0.017632   0.011975   0.719934  -0.001063  -0.000176
    11  H    0.205890  -0.007182   0.004126  -0.001063   0.529141   0.009955
    12  H   -0.000609  -0.043592   0.001878  -0.000176   0.009955   0.939188
    13  H   -0.013721   0.012157   0.001131   0.001908  -0.029081  -0.120801
    14  H    0.000569   0.001105  -0.008620   0.007447  -0.000543  -0.001887
              13         14
     1  C   -0.047195   0.012038
     2  S   -0.004378   0.331217
     3  C    0.047019  -0.028502
     4  N    0.191867   0.004321
     5  C    0.042251  -0.000669
     6  O   -0.007262  -0.000651
     7  O   -0.013721   0.000569
     8  H    0.012157   0.001105
     9  H    0.001131  -0.008620
    10  H    0.001908   0.007447
    11  H   -0.029081  -0.000543
    12  H   -0.120801  -0.001887
    13  H    0.827392   0.009233
    14  H    0.009233   0.486152
 Mulliken charges:
               1
     1  C    0.332489
     2  S   -0.221407
     3  C    0.098367
     4  N   -0.250206
     5  C    0.586233
     6  O   -0.482390
     7  O   -0.358144
     8  H   -0.122272
     9  H   -0.059002
    10  H   -0.106262
    11  H    0.248292
    12  H    0.056033
    13  H    0.089479
    14  H    0.188790
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.167225
     2  S   -0.032617
     3  C   -0.023905
     4  N   -0.104695
     5  C    0.586233
     6  O   -0.482390
     7  O   -0.109852
 Electronic spatial extent (au):  <R**2>=           1133.7643
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.5760    Y=              3.7624    Z=              0.5693  Tot=              4.5951
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -63.4817   YY=            -49.9800   ZZ=            -47.7664
   XY=             -2.0620   XZ=              1.4264   YZ=              1.4142
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.7390   YY=              3.7627   ZZ=              5.9763
   XY=             -2.0620   XZ=              1.4264   YZ=              1.4142
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              2.8907  YYY=             15.3098  ZZZ=              2.2867  XYY=              8.2374
  XXY=             18.4275  XXZ=             -0.0609  XZZ=             -6.9676  YZZ=              2.7535
  YYZ=              0.9341  XYZ=              2.1572
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1180.1348 YYYY=           -309.8279 ZZZZ=            -82.7198 XXXY=             10.8302
 XXXZ=              1.7656 YYYX=            -10.3350 YYYZ=              3.2041 ZZZX=              2.8003
 ZZZY=              3.6449 XXYY=           -236.4700 XXZZ=           -201.1375 YYZZ=            -61.7737
 XXYZ=              7.8249 YYXZ=             -1.8963 ZZXY=              2.1899
 N-N= 3.742525643152D+02 E-N=-2.450060009365D+03  KE= 7.174131893349D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Aug 12 20:33:38 2021, MaxMem=  5368709120 cpu:               1.2 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        = 1.00807511D+00 1.49224262D+00 2.23181640D-01
 Polarizability= 8.36422555D+01 1.23653984D+00 7.02428125D+01
                -1.54045702D+00 6.60536905D-01 5.22931836D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 2     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 3     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 4     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 5     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 6      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.2328    0.2328        0.2646    0.2645
 2     -0.2328   -0.2328        0.3698    0.3697       -7.4405   -7.4401
 3     -0.2646   -0.2645       15.8266   15.8256       -0.3704   -0.3697
 4     -0.3698   -0.3697       -0.0000    0.0000       -0.2647   -0.2645
 5     -8.3861   -8.3855        0.2647    0.2645        0.2332    0.2328
 6      0.3704    0.3697       -0.2332   -0.2328        0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -0.6983   -0.6983        0.7935    0.7935
 2     -1.1090   -1.1090        0.0000    0.0000        0.7935    0.7935
 3     -1.1090   -1.1090       -0.6983   -0.6983        0.0000    0.0000
 4     -0.6983   -0.6983        1.1090    1.1090      -22.3202  -22.3202
 5     -0.7935   -0.7935       47.4768   47.4768       -1.1090   -1.1090
 6    -25.1565  -25.1565        0.7935    0.7935        0.6983    0.6983
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0164    0.0000       -0.9647   -0.9310       -0.9948   -1.0579
 2      0.9553    0.9310       -1.4215   -1.4787       29.9193   29.7603
 3      1.0786    1.0579      -63.3801  -63.3024        1.3891    1.4787
 4      1.5084    1.4787       -0.0009    0.0000        1.0049    1.0579
 5     33.5416   33.5421       -1.0553   -1.0579       -0.8496   -0.9310
 6     -1.4992   -1.4787        0.9303    0.9310        0.0381    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0242    0.0000       -2.9500   -2.9951       -0.3452   -0.3540
 2      2.9444    2.9951       19.7689   19.8357       -2.2931   -2.1309
 3      0.3409    0.3540       13.0105   13.1290      -20.0758  -19.8357
 4    -19.8009  -19.8357       -0.0839    0.0000        0.4829    0.3540
 5    -10.9735  -10.9981       -0.5172   -0.3540       -2.7075   -2.9951
 6     19.7869   19.8357        3.0347    2.9951       -0.1279    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1    -18.1375  -18.1158        5.1988    5.2634        0.4981    0.5003
 2    -49.0946  -49.1396        3.7097    3.8561        0.6834    0.5003
 3    -49.1038  -49.1396        5.1110    5.2634       -0.0637   -0.2414
 4      1.3634    1.4073       30.9405   31.0238        1.6875    1.7495
 5     -0.7659   -0.7417       13.3098   13.3720      -31.1422  -31.0238
 6    -15.1273  -15.1214        0.4498    0.7417       -0.9060   -1.4073
 Full mass-weighted force constant matrix:
 Low frequencies ---   -6.2556   -1.2026    0.0017    0.0025    0.0027    3.2043
 Low frequencies ---   70.6550   93.3205  178.9969
 Diagonal vibrational polarizability:
       27.0245173      36.2817680      21.9730227
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     70.6522                93.3204               178.9969
 Red. masses --      5.0198                 3.2598                 4.7319
 Frc consts  --      0.0148                 0.0167                 0.0893
 IR Inten    --      1.9555                 6.3296                 9.4754
 RamAct Fr= 1--      0.4680                 0.2805                 0.5379
  Dep-P Fr= 1--      0.7484                 0.6574                 0.6998
  Dep-U Fr= 1--      0.8561                 0.7933                 0.8234
 Alpha2 Fr= 1--      0.0000                 0.0005                 0.0005
 Beta2  Fr= 1--      0.0668                 0.0371                 0.0738
 AlphaG Fr= 1--      0.0004                -0.0029                -0.0006
 Gamma2 Fr= 1--      0.4759                 0.5456                -0.7342
 Delta2 Fr= 1--      0.3151                 0.1865                -0.1641
 Raman1 Fr= 1--       1.872                  1.122                  2.152
 ROA1   Fr= 1--      55.767                 58.348                -75.732
 CID1   Fr= 1--      29.790                 52.003                -35.199
 Raman2 Fr= 1--       0.801                  0.445                  0.886
 ROA2   Fr= 1--       8.899                 11.604                -16.307
 CID2   Fr= 1--      11.106                 26.074                -18.409
 Raman3 Fr= 1--       1.603                  0.890                  1.772
 ROA3   Fr= 1--      55.767                 58.348                -75.732
 CID3   Fr= 1--      34.798                 65.556                -42.748
 RC180  Fr= 1--       0.712                  0.587                  0.647
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.08   0.07    -0.01  -0.15  -0.20    -0.08   0.05  -0.23
     2  16    -0.00  -0.03   0.08     0.00   0.12   0.08     0.03  -0.13   0.08
     3   6    -0.01  -0.01  -0.08    -0.01  -0.08  -0.11    -0.04   0.18  -0.14
     4   7    -0.01   0.03  -0.23     0.09  -0.09  -0.09    -0.11   0.15  -0.03
     5   6     0.00  -0.01  -0.02    -0.03  -0.00   0.01     0.04   0.04  -0.01
     6   8    -0.01  -0.02  -0.26    -0.09   0.01   0.08     0.22   0.02   0.12
     7   8     0.05  -0.02   0.35     0.04   0.06   0.08    -0.08  -0.10   0.07
     8   1     0.02  -0.15  -0.07    -0.10  -0.07  -0.12    -0.10   0.27  -0.16
     9   1    -0.07   0.24   0.06    -0.11  -0.41  -0.20    -0.20  -0.14  -0.23
    10   1    -0.04   0.04   0.22     0.11  -0.10  -0.44    -0.16   0.11  -0.40
    11   1     0.05  -0.02   0.33     0.08   0.03   0.01    -0.23  -0.03  -0.01
    12   1    -0.19   0.03  -0.46     0.17  -0.15  -0.05    -0.08   0.21   0.07
    13   1     0.23   0.16  -0.30     0.07  -0.13  -0.08    -0.17   0.07   0.00
    14   1    -0.05   0.13  -0.19    -0.11  -0.12   0.52     0.14  -0.26   0.30
                      4                      5                      6
                      A                      A                      A
 Frequencies --    221.6284               266.1813               327.3874
 Red. masses --      1.1447                 8.9496                 1.2096
 Frc consts  --      0.0331                 0.3736                 0.0764
 IR Inten    --     25.2567                 5.4161                11.4018
 RamAct Fr= 1--      0.3279                 3.2653                 0.2754
  Dep-P Fr= 1--      0.7493                 0.1986                 0.7485
  Dep-U Fr= 1--      0.8567                 0.3314                 0.8562
 Alpha2 Fr= 1--      0.0000                 0.0445                 0.0000
 Beta2  Fr= 1--      0.0468                 0.1803                 0.0393
 AlphaG Fr= 1--      0.0004                 0.0109                -0.0001
 Gamma2 Fr= 1--     -0.2762                 0.3560                -0.1955
 Delta2 Fr= 1--     -0.2418                 0.0696                 0.0037
 Raman1 Fr= 1--       1.312                 13.061                  1.102
 ROA1   Fr= 1--     -34.248                 36.403                -18.645
 CID1   Fr= 1--     -26.110                  2.787                -16.925
 Raman2 Fr= 1--       0.562                  2.164                  0.472
 ROA2   Fr= 1--      -4.694                  7.987                 -4.721
 CID2   Fr= 1--      -8.354                  3.690                -10.011
 Raman3 Fr= 1--       1.124                  4.328                  0.943
 ROA3   Fr= 1--     -34.248                 36.403                -18.645
 CID3   Fr= 1--     -30.478                  8.411                -19.768
 RC180  Fr= 1--       0.713                 -0.337                  0.712
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02   0.06     0.16   0.12  -0.10     0.00  -0.01  -0.02
     2  16    -0.00   0.01  -0.04     0.36  -0.05   0.03     0.01   0.00   0.00
     3   6    -0.00  -0.00   0.03    -0.07  -0.02  -0.02    -0.01   0.02   0.05
     4   7    -0.01   0.02  -0.04    -0.30  -0.02   0.02     0.05   0.03   0.03
     5   6    -0.00  -0.00   0.01    -0.15  -0.04   0.02    -0.02  -0.00   0.03
     6   8    -0.00  -0.01  -0.03    -0.34  -0.01   0.01    -0.00  -0.01  -0.00
     7   8    -0.01  -0.01   0.01    -0.07   0.06   0.00    -0.05  -0.02  -0.05
     8   1     0.01  -0.04   0.04    -0.16   0.04  -0.04    -0.07   0.00   0.04
     9   1     0.07   0.09   0.06     0.20   0.13  -0.10     0.02  -0.09  -0.01
    10   1    -0.02   0.01   0.12     0.20   0.09  -0.05    -0.01   0.01  -0.08
    11   1    -0.02  -0.00  -0.03     0.05   0.01   0.04    -0.02  -0.02   0.18
    12   1     0.10  -0.06   0.01    -0.44   0.14   0.00    -0.42   0.12  -0.46
    13   1    -0.09   0.05  -0.02    -0.25  -0.02   0.01     0.70   0.11  -0.13
    14   1     0.40  -0.46   0.75     0.37   0.03  -0.10     0.04  -0.07   0.12
                      7                      8                      9
                      A                      A                      A
 Frequencies --    355.1031               412.6224               520.8332
 Red. masses --      3.1374                 2.3838                 6.0679
 Frc consts  --      0.2331                 0.2391                 0.9698
 IR Inten    --     21.2180                 3.2445                 0.9738
 RamAct Fr= 1--      3.2792                 0.3864                 2.4513
  Dep-P Fr= 1--      0.1814                 0.7380                 0.7470
  Dep-U Fr= 1--      0.3072                 0.8492                 0.8552
 Alpha2 Fr= 1--      0.0468                 0.0001                 0.0001
 Beta2  Fr= 1--      0.1679                 0.0547                 0.3494
 AlphaG Fr= 1--      0.0093                 0.0001                -0.0037
 Gamma2 Fr= 1--     -0.2307                -0.2954                 1.0795
 Delta2 Fr= 1--     -0.1660                -0.1498                 0.2972
 Raman1 Fr= 1--      13.117                  1.546                  9.805
 ROA1   Fr= 1--     -27.458                -33.147                113.143
 CID1   Fr= 1--      -2.093                -21.444                 11.539
 Raman2 Fr= 1--       2.014                  0.656                  4.192
 ROA2   Fr= 1--      -4.208                 -5.891                 23.531
 CID2   Fr= 1--      -2.089                 -8.974                  5.613
 Raman3 Fr= 1--       4.029                  1.313                  8.385
 ROA3   Fr= 1--     -27.458                -33.147                113.143
 CID3   Fr= 1--      -6.815                -25.250                 13.494
 RC180  Fr= 1--      -0.386                  0.698                  0.710
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.04  -0.01     0.05  -0.15   0.01     0.02  -0.16   0.10
     2  16    -0.07  -0.01  -0.00    -0.01  -0.01  -0.01     0.06   0.02  -0.02
     3   6     0.03  -0.03  -0.09     0.02   0.00   0.19    -0.03  -0.16  -0.06
     4   7    -0.19  -0.05   0.08    -0.14   0.08  -0.10    -0.15  -0.26   0.00
     5   6     0.07  -0.04  -0.06     0.03   0.02   0.09    -0.04   0.21  -0.06
     6   8     0.01  -0.03   0.06     0.04   0.01  -0.06     0.28   0.18  -0.01
     7   8     0.25   0.10  -0.02     0.05   0.04  -0.02    -0.19   0.13   0.03
     8   1     0.10   0.06  -0.08    -0.00  -0.08   0.19     0.06  -0.24  -0.04
     9   1    -0.08   0.11  -0.01     0.10  -0.57   0.02     0.06   0.07   0.10
    10   1    -0.06   0.02   0.07     0.01  -0.03  -0.39     0.10  -0.22   0.29
    11   1     0.51   0.00   0.10     0.09   0.02  -0.10    -0.20   0.14   0.14
    12   1    -0.60   0.24  -0.14    -0.13   0.03  -0.14    -0.45  -0.01  -0.10
    13   1     0.16  -0.10   0.00    -0.34   0.39  -0.09     0.05  -0.32  -0.04
    14   1     0.05  -0.13   0.21    -0.15   0.02  -0.05    -0.04  -0.02   0.07
                     10                     11                     12
                      A                      A                      A
 Frequencies --    596.0764               696.8288               738.9866
 Red. masses --      3.6751                 6.4385                 1.5778
 Frc consts  --      0.7693                 1.8420                 0.5077
 IR Inten    --     10.6838                10.8593                 9.0057
 RamAct Fr= 1--      1.2557                12.6290                 0.6400
  Dep-P Fr= 1--      0.2295                 0.1455                 0.7070
  Dep-U Fr= 1--      0.3733                 0.2540                 0.8284
 Alpha2 Fr= 1--      0.0158                 0.1975                 0.0005
 Beta2  Fr= 1--      0.0781                 0.5346                 0.0884
 AlphaG Fr= 1--      0.0084                 0.0519                -0.0052
 Gamma2 Fr= 1--      0.4248                -0.5588                 0.7360
 Delta2 Fr= 1--      0.2068                -0.5164                -0.0020
 Raman1 Fr= 1--       5.023                 50.516                  2.560
 ROA1   Fr= 1--      47.401                -70.175                 70.596
 CID1   Fr= 1--       9.437                 -1.389                 27.577
 Raman2 Fr= 1--       0.937                  6.415                  1.060
 ROA2   Fr= 1--       8.541                 -9.281                 17.681
 CID2   Fr= 1--       9.111                 -1.447                 16.676
 Raman3 Fr= 1--       1.875                 12.829                  2.121
 ROA3   Fr= 1--      47.401                -70.175                 70.596
 CID3   Fr= 1--      25.282                 -5.470                 33.291
 RC180  Fr= 1--      -0.253                 -0.492                  0.657
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07   0.13  -0.11     0.32   0.19  -0.15     0.07   0.10   0.04
     2  16     0.02  -0.01   0.02    -0.16  -0.04   0.05    -0.04  -0.01   0.01
     3   6    -0.21  -0.05   0.06     0.15  -0.04  -0.03    -0.01  -0.01   0.02
     4   7     0.02  -0.06  -0.01    -0.04  -0.16  -0.02     0.01  -0.03  -0.01
     5   6    -0.06  -0.03   0.24     0.19   0.09   0.26    -0.07  -0.02  -0.11
     6   8     0.14  -0.09  -0.10    -0.10   0.16  -0.07     0.03  -0.04   0.03
     7   8     0.05   0.14  -0.07    -0.04  -0.12  -0.06    -0.03   0.06   0.03
     8   1    -0.60  -0.11   0.01    -0.19  -0.12  -0.08     0.15  -0.04   0.05
     9   1    -0.04   0.23  -0.11     0.20   0.13  -0.15    -0.08  -0.42   0.04
    10   1    -0.01   0.09   0.03     0.38   0.16  -0.10     0.32   0.20  -0.42
    11   1     0.30   0.03  -0.00    -0.33   0.01   0.09     0.07   0.01   0.01
    12   1     0.29  -0.33   0.05    -0.22   0.11   0.03     0.07  -0.11  -0.01
    13   1     0.05  -0.14  -0.00    -0.12  -0.19  -0.00     0.07  -0.05  -0.02
    14   1     0.11   0.04  -0.07     0.19  -0.03  -0.01     0.59   0.08  -0.20
                     13                     14                     15
                      A                      A                      A
 Frequencies --    786.2754               838.7083               860.6221
 Red. masses --      2.8062                 1.2934                 1.7376
 Frc consts  --      1.0222                 0.5360                 0.7583
 IR Inten    --      1.0052               125.3862                65.4822
 RamAct Fr= 1--      1.7143                 1.7647                 9.4485
  Dep-P Fr= 1--      0.6820                 0.5718                 0.2002
  Dep-U Fr= 1--      0.8109                 0.7276                 0.3336
 Alpha2 Fr= 1--      0.0021                 0.0059                 0.1282
 Beta2  Fr= 1--      0.2317                 0.2140                 0.5254
 AlphaG Fr= 1--     -0.0082                 0.0300                -0.0604
 Gamma2 Fr= 1--      0.6345                -1.4606                 0.0844
 Delta2 Fr= 1--      0.5395                -0.3893                 0.0098
 Raman1 Fr= 1--       6.857                  7.059                 37.794
 ROA1   Fr= 1--      78.175               -152.678                  8.414
 CID1   Fr= 1--      11.401                -21.629                  0.223
 Raman2 Fr= 1--       2.780                  2.568                  6.305
 ROA2   Fr= 1--      10.911                -31.941                  1.946
 CID2   Fr= 1--       3.924                -12.438                  0.309
 Raman3 Fr= 1--       5.561                  5.136                 12.610
 ROA3   Fr= 1--      78.175               -152.678                  8.414
 CID3   Fr= 1--      14.059                -29.727                  0.667
 RC180  Fr= 1--       0.622                  0.455                 -0.333
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.22  -0.02  -0.08     0.06  -0.04   0.01    -0.08  -0.00   0.05
     2  16    -0.05  -0.02   0.02    -0.01  -0.00   0.00     0.01   0.01  -0.01
     3   6     0.06   0.01  -0.01    -0.01  -0.03  -0.03     0.11   0.05  -0.07
     4   7     0.05   0.05   0.01    -0.06   0.10  -0.02     0.08  -0.05  -0.03
     5   6    -0.14  -0.07  -0.05     0.00   0.00  -0.02    -0.03  -0.03   0.12
     6   8     0.05  -0.12   0.01     0.00   0.00   0.02     0.00  -0.05  -0.02
     7   8    -0.09   0.13   0.03    -0.00  -0.00  -0.04    -0.05   0.04  -0.04
     8   1     0.05   0.12  -0.01    -0.03  -0.05  -0.03     0.09  -0.03  -0.06
     9   1     0.38   0.32  -0.08     0.08  -0.00   0.01    -0.23  -0.12   0.04
    10   1     0.09  -0.11   0.29     0.07  -0.05   0.06    -0.08   0.05  -0.12
    11   1     0.17   0.01  -0.13     0.08   0.00   0.85     0.16  -0.03   0.54
    12   1    -0.15   0.25  -0.02     0.33  -0.18   0.16    -0.26   0.45   0.09
    13   1    -0.21   0.24   0.04     0.16  -0.18  -0.02    -0.45   0.07   0.06
    14   1    -0.46  -0.09   0.18    -0.07   0.00   0.00     0.15   0.01  -0.02
                     16                     17                     18
                      A                      A                      A
 Frequencies --    887.7760               957.1437              1053.2165
 Red. masses --      2.3326                 1.4011                 2.0106
 Frc consts  --      1.0832                 0.7563                 1.3141
 IR Inten    --     41.7592                46.4077                28.7162
 RamAct Fr= 1--      6.0297                 3.8284                 1.2630
  Dep-P Fr= 1--      0.1094                 0.4246                 0.2794
  Dep-U Fr= 1--      0.1972                 0.5961                 0.4367
 Alpha2 Fr= 1--      0.1032                 0.0259                 0.0138
 Beta2  Fr= 1--      0.1982                 0.3803                 0.0919
 AlphaG Fr= 1--      0.0887                 0.0845                -0.0225
 Gamma2 Fr= 1--     -0.4235                -0.8345                 0.6885
 Delta2 Fr= 1--      0.0462                 0.3309                 0.0391
 Raman1 Fr= 1--      24.119                 15.313                  5.052
 ROA1   Fr= 1--     -39.176                -69.526                 67.346
 CID1   Fr= 1--      -1.624                 -4.540                 13.331
 Raman2 Fr= 1--       2.379                  4.564                  1.103
 ROA2   Fr= 1--     -10.532                -22.676                 16.211
 CID2   Fr= 1--      -4.428                 -4.968                 14.695
 Raman3 Fr= 1--       4.757                  9.128                  2.206
 ROA3   Fr= 1--     -39.176                -69.526                 67.346
 CID3   Fr= 1--      -8.235                 -7.617                 30.524
 RC180  Fr= 1--      -0.606                  0.192                 -0.127
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.10  -0.09     0.02  -0.11  -0.03    -0.09  -0.04  -0.13
     2  16     0.01  -0.01   0.00    -0.02   0.01   0.02    -0.01   0.02   0.02
     3   6    -0.06   0.02   0.17    -0.09  -0.03  -0.01     0.19  -0.02   0.08
     4   7     0.06  -0.15  -0.03     0.05   0.04   0.02    -0.07  -0.02   0.00
     5   6     0.01   0.02  -0.16     0.00   0.02  -0.03     0.04  -0.03   0.01
     6   8    -0.00   0.05   0.04     0.00   0.03   0.00    -0.00  -0.04  -0.00
     7   8     0.04  -0.04  -0.00     0.04  -0.03  -0.01    -0.06   0.06   0.01
     8   1    -0.02   0.09   0.17    -0.26   0.12  -0.04     0.31   0.21   0.08
     9   1     0.18   0.12  -0.07    -0.05   0.19  -0.04    -0.03   0.34  -0.14
    10   1    -0.19   0.11  -0.04     0.33  -0.24   0.26    -0.25  -0.11   0.17
    11   1     0.05  -0.02   0.57     0.02  -0.02   0.08    -0.05   0.05   0.05
    12   1    -0.11  -0.12  -0.17    -0.14   0.16  -0.07     0.17  -0.39  -0.08
    13   1    -0.39   0.36  -0.01    -0.26   0.31   0.04     0.15   0.19  -0.06
    14   1    -0.27  -0.04   0.09     0.59   0.10  -0.19     0.48   0.10  -0.18
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1129.3687              1143.3226              1208.9876
 Red. masses --      2.6574                 1.3129                 2.2483
 Frc consts  --      1.9970                 1.0112                 1.9362
 IR Inten    --      5.0325                24.7985                18.7424
 RamAct Fr= 1--      1.3936                 4.4492                 4.3898
  Dep-P Fr= 1--      0.7392                 0.7486                 0.3161
  Dep-U Fr= 1--      0.8500                 0.8562                 0.4804
 Alpha2 Fr= 1--      0.0003                 0.0001                 0.0429
 Beta2  Fr= 1--      0.1974                 0.6349                 0.3514
 AlphaG Fr= 1--      0.0009                -0.0003                 0.0150
 Gamma2 Fr= 1--      0.8089                 0.9115                -0.1670
 Delta2 Fr= 1--     -0.1531                 1.0041                 0.0766
 Raman1 Fr= 1--       5.574                 17.797                 17.559
 ROA1   Fr= 1--      72.754                119.636                -13.584
 CID1   Fr= 1--      13.052                  6.722                 -0.774
 Raman2 Fr= 1--       2.369                  7.619                  4.217
 ROA2   Fr= 1--      20.638                 13.844                 -4.622
 CID2   Fr= 1--       8.711                  1.817                 -1.096
 Raman3 Fr= 1--       4.738                 15.238                  8.435
 ROA3   Fr= 1--      72.754                119.636                -13.584
 CID3   Fr= 1--      15.355                  7.851                 -1.610
 RC180  Fr= 1--       0.700                  0.712                 -0.039
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10  -0.09   0.10     0.00  -0.06  -0.03    -0.01  -0.00  -0.00
     2  16    -0.00   0.00  -0.00    -0.01   0.01   0.02     0.00   0.00  -0.00
     3   6    -0.06   0.28  -0.05    -0.02   0.11   0.04    -0.03   0.00   0.06
     4   7    -0.03  -0.14  -0.03     0.01  -0.03  -0.05     0.01   0.02  -0.02
     5   6     0.06  -0.03   0.03    -0.05   0.01  -0.01     0.24  -0.08  -0.09
     6   8    -0.02  -0.05  -0.00     0.00   0.00   0.00    -0.03  -0.08   0.02
     7   8    -0.00   0.04  -0.01     0.03  -0.02  -0.00    -0.06   0.12   0.02
     8   1    -0.18   0.73  -0.09     0.03  -0.22   0.06    -0.49  -0.34   0.00
     9   1    -0.10  -0.06   0.09     0.58   0.01   0.02    -0.09  -0.00  -0.01
    10   1     0.05  -0.08   0.07    -0.39  -0.03   0.04    -0.05   0.00   0.01
    11   1    -0.08   0.06   0.05     0.07  -0.04  -0.04    -0.53   0.30   0.07
    12   1     0.08  -0.43  -0.17    -0.05   0.26   0.15    -0.12   0.28   0.08
    13   1     0.06   0.03  -0.08     0.07  -0.46  -0.01    -0.03  -0.23   0.02
    14   1    -0.01   0.01  -0.01     0.31   0.07  -0.12     0.02   0.00  -0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1236.3112              1279.3123              1329.0466
 Red. masses --      1.4469                 1.3165                 1.3276
 Frc consts  --      1.3030                 1.2695                 1.3816
 IR Inten    --      5.9660                 0.4208                 5.7586
 RamAct Fr= 1--      4.7514                 1.5343                 3.6502
  Dep-P Fr= 1--      0.4067                 0.7260                 0.5136
  Dep-U Fr= 1--      0.5782                 0.8413                 0.6786
 Alpha2 Fr= 1--      0.0344                 0.0006                 0.0169
 Beta2  Fr= 1--      0.4579                 0.2151                 0.4129
 AlphaG Fr= 1--      0.0522                -0.0054                -0.0396
 Gamma2 Fr= 1--     -0.0075                -2.1470                 0.4418
 Delta2 Fr= 1--     -1.0687                -0.1918                 0.0726
 Raman1 Fr= 1--      19.006                  6.137                 14.601
 ROA1   Fr= 1--     -34.918               -212.252                 44.739
 CID1   Fr= 1--      -1.837                -34.585                  3.064
 Raman2 Fr= 1--       5.494                  2.582                  4.954
 ROA2   Fr= 1--       8.369                -49.995                 10.023
 CID2   Fr= 1--       1.523                -19.366                  2.023
 Raman3 Fr= 1--      10.989                  5.163                  9.909
 ROA3   Fr= 1--     -34.918               -212.252                 44.739
 CID3   Fr= 1--      -3.178                -41.110                  4.515
 RC180  Fr= 1--       0.156                  0.683                  0.357
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.01   0.00    -0.09  -0.00  -0.04     0.10  -0.02  -0.04
     2  16     0.00  -0.00   0.01     0.00  -0.01  -0.01     0.00   0.00  -0.00
     3   6    -0.11  -0.02  -0.09     0.03   0.08   0.08    -0.11   0.02   0.04
     4   7     0.02   0.00   0.03    -0.01  -0.02  -0.05     0.01   0.00  -0.02
     5   6     0.09  -0.02   0.05    -0.02  -0.00   0.00     0.00   0.01   0.03
     6   8    -0.01  -0.02  -0.01    -0.00  -0.01   0.00    -0.00  -0.01  -0.00
     7   8    -0.01   0.03  -0.01     0.01  -0.00   0.00     0.02   0.00  -0.01
     8   1     0.62  -0.01   0.02     0.18  -0.02   0.12     0.64  -0.11   0.16
     9   1     0.63  -0.08   0.05    -0.04   0.12  -0.04    -0.61   0.10  -0.10
    10   1     0.17   0.00  -0.06     0.85  -0.15   0.11    -0.23  -0.03   0.11
    11   1    -0.22   0.12   0.06     0.00  -0.00  -0.01    -0.14   0.07   0.03
    12   1    -0.03  -0.10  -0.11    -0.01   0.15   0.10    -0.04   0.11   0.03
    13   1    -0.09   0.21   0.02     0.08  -0.29  -0.03    -0.01  -0.15   0.01
    14   1    -0.00   0.00  -0.00    -0.16  -0.04   0.06     0.03   0.00  -0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1400.4381              1404.0352              1468.2333
 Red. masses --      1.2947                 1.6000                 1.0889
 Frc consts  --      1.4960                 1.8584                 1.3830
 IR Inten    --     95.4773               361.7859                 6.2233
 RamAct Fr= 1--      4.8076                 5.5343                 4.5725
  Dep-P Fr= 1--      0.7085                 0.1089                 0.7189
  Dep-U Fr= 1--      0.8294                 0.1964                 0.8364
 Alpha2 Fr= 1--      0.0035                 0.0948                 0.0025
 Beta2  Fr= 1--      0.6646                 0.1812                 0.6374
 AlphaG Fr= 1--      0.0008                -0.1173                 0.0038
 Gamma2 Fr= 1--      1.5168                 0.0129                 0.2089
 Delta2 Fr= 1--     -1.1962                -0.0562                -0.7710
 Raman1 Fr= 1--      19.231                 22.137                 18.290
 ROA1   Fr= 1--     107.335                 -0.556                 -4.616
 CID1   Fr= 1--       5.581                 -0.025                 -0.252
 Raman2 Fr= 1--       7.975                  2.174                  7.649
 ROA2   Fr= 1--      45.974                  0.760                 11.181
 CID2   Fr= 1--       5.765                  0.350                  1.462
 Raman3 Fr= 1--      15.950                  4.348                 15.299
 ROA3   Fr= 1--     107.335                 -0.556                 -4.616
 CID3   Fr= 1--       6.730                 -0.128                 -0.302
 RC180  Fr= 1--       0.659                 -0.607                  0.673
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.03   0.01    -0.00   0.01  -0.00    -0.01   0.06  -0.05
     2  16     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.00
     3   6     0.01  -0.11   0.03    -0.06  -0.06   0.03     0.02   0.02  -0.01
     4   7     0.01   0.01  -0.05     0.02   0.02  -0.04    -0.00  -0.00   0.01
     5   6    -0.05   0.02   0.01     0.14  -0.05  -0.01    -0.01   0.00  -0.00
     6   8     0.01  -0.02  -0.00    -0.01   0.05  -0.00     0.00  -0.00  -0.00
     7   8     0.05   0.00  -0.01    -0.11   0.01   0.01     0.00  -0.00  -0.00
     8   1    -0.01   0.76  -0.01     0.10   0.46   0.04    -0.02  -0.10  -0.01
     9   1     0.09  -0.13   0.02     0.02  -0.10   0.01    -0.02  -0.69  -0.01
    10   1    -0.08   0.02   0.04    -0.05  -0.00   0.07    -0.04  -0.17   0.69
    11   1    -0.44   0.22   0.05     0.70  -0.35  -0.10    -0.01   0.01   0.00
    12   1    -0.05   0.26   0.12    -0.02   0.16   0.06     0.01  -0.06  -0.03
    13   1     0.05  -0.20  -0.03     0.02  -0.24  -0.00    -0.02   0.04   0.00
    14   1     0.01  -0.00   0.00     0.00   0.00  -0.00     0.00   0.01  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1660.9807              1837.5331              2668.7949
 Red. masses --      1.0918                 9.9012                 1.0385
 Frc consts  --      1.7748                19.6974                 4.3579
 IR Inten    --     28.2652               302.8040                 5.5651
 RamAct Fr= 1--      3.3874                14.3886               113.3854
  Dep-P Fr= 1--      0.7042                 0.3793                 0.1772
  Dep-U Fr= 1--      0.8264                 0.5500                 0.3011
 Alpha2 Fr= 1--      0.0027                 0.1146                 1.6345
 Beta2  Fr= 1--      0.4666                 1.3189                 5.6902
 AlphaG Fr= 1--      0.0039                 0.1768                -1.6449
 Gamma2 Fr= 1--     -0.0644                 0.5020                -5.1546
 Delta2 Fr= 1--      0.0339                 0.9087                 0.1597
 Raman1 Fr= 1--      13.550                 57.554                453.542
 ROA1   Fr= 1--      -5.101                 77.276               -489.735
 CID1   Fr= 1--      -0.377                  1.343                 -1.080
 Raman2 Fr= 1--       5.599                 15.827                 68.283
 ROA2   Fr= 1--      -1.818                  4.779               -124.988
 CID2   Fr= 1--      -0.325                  0.302                 -1.830
 Raman3 Fr= 1--      11.197                 31.654                136.566
 ROA3   Fr= 1--      -5.101                 77.276               -489.735
 CID3   Fr= 1--      -0.456                  2.441                 -3.586
 RC180  Fr= 1--       0.653                  0.100                 -0.398
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.00   0.01  -0.00    -0.00   0.00   0.00
     2  16     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.03  -0.02
     3   6    -0.03   0.01  -0.01    -0.01  -0.03   0.01     0.00  -0.00   0.00
     4   7    -0.03  -0.07  -0.02    -0.00  -0.01   0.00     0.00   0.00   0.00
     5   6     0.01  -0.00  -0.00     0.14   0.71  -0.03     0.00  -0.00  -0.00
     6   8    -0.00   0.00   0.00    -0.09  -0.44   0.02    -0.00   0.00   0.00
     7   8    -0.00   0.00   0.00    -0.04  -0.06   0.01    -0.00   0.00   0.00
     8   1     0.02  -0.04  -0.00    -0.01   0.02  -0.00    -0.00  -0.00   0.00
     9   1     0.00  -0.02  -0.00     0.03  -0.00  -0.01    -0.00   0.00  -0.01
    10   1    -0.01  -0.00   0.01     0.05   0.01   0.00    -0.00  -0.02  -0.00
    11   1     0.02  -0.01  -0.02     0.47  -0.18  -0.07    -0.00   0.00  -0.00
    12   1     0.18   0.34   0.58     0.01  -0.03   0.00    -0.00   0.00   0.00
    13   1     0.40   0.56  -0.17    -0.01   0.01   0.00    -0.00  -0.00   0.00
    14   1    -0.00   0.00  -0.00    -0.02   0.00   0.00     0.05   0.87   0.50
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3048.2506              3064.9254              3130.0591
 Red. masses --      1.0798                 1.0684                 1.0992
 Frc consts  --      5.9113                 5.9131                 6.3450
 IR Inten    --      3.8345                10.1433                 2.0962
 RamAct Fr= 1--    134.1335                34.4524                48.7758
  Dep-P Fr= 1--      0.1271                 0.0585                 0.4427
  Dep-U Fr= 1--      0.2255                 0.1106                 0.6137
 Alpha2 Fr= 1--      2.1966                 0.6668                 0.3079
 Beta2  Fr= 1--      5.0412                 0.6350                 4.9887
 AlphaG Fr= 1--     -1.2783                -0.1718                -0.1934
 Gamma2 Fr= 1--      4.4646                -1.6261                -3.7517
 Delta2 Fr= 1--      3.5806                -3.4623                -3.2182
 Raman1 Fr= 1--     536.534                137.810                195.103
 ROA1   Fr= 1--     543.180               -266.902               -463.143
 CID1   Fr= 1--       1.012                 -1.937                 -2.374
 Raman2 Fr= 1--      60.494                  7.620                 59.864
 ROA2   Fr= 1--      78.506                -11.328                -64.294
 CID2   Fr= 1--       1.298                 -1.487                 -1.074
 Raman3 Fr= 1--     120.989                 15.241                119.729
 ROA3   Fr= 1--     543.180               -266.902               -463.143
 CID3   Fr= 1--       4.490                -17.512                 -3.868
 RC180  Fr= 1--      -0.549                 -0.779                  0.227
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.01   0.03     0.01   0.03  -0.06    -0.01  -0.07  -0.05
     2  16    -0.00  -0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     3   6     0.01  -0.00  -0.07     0.01  -0.00  -0.04     0.00  -0.00  -0.01
     4   7     0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
     5   6     0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
     6   8     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
     7   8    -0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
     8   1    -0.13   0.04   0.88    -0.06   0.02   0.43    -0.01   0.00   0.07
     9   1     0.04  -0.02  -0.43    -0.06   0.04   0.80    -0.03   0.00   0.38
    10   1     0.01   0.11   0.04    -0.04  -0.36  -0.12     0.11   0.87   0.25
    11   1     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    12   1     0.01  -0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
    13   1    -0.00  -0.00  -0.02    -0.00   0.01  -0.01    -0.00   0.00  -0.00
    14   1     0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.01   0.02   0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3476.7495              3494.3801              3582.3460
 Red. masses --      1.0624                 1.0532                 1.0918
 Frc consts  --      7.5662                 7.5773                 8.2554
 IR Inten    --    208.7248                15.7905                 9.4150
 RamAct Fr= 1--    112.5511                49.6018                49.3285
  Dep-P Fr= 1--      0.0481                 0.1176                 0.4991
  Dep-U Fr= 1--      0.0918                 0.2104                 0.6658
 Alpha2 Fr= 1--      2.2334                 0.8316                 0.2447
 Beta2  Fr= 1--      1.7212                 1.7398                 5.4740
 AlphaG Fr= 1--      0.2657                 0.0030                -0.0196
 Gamma2 Fr= 1--      1.5080                -3.2198                 1.4073
 Delta2 Fr= 1--      1.8438                -1.9155                -0.0050
 Raman1 Fr= 1--     450.205                198.407                197.314
 ROA1   Fr= 1--     203.768               -370.396                134.942
 CID1   Fr= 1--       0.453                 -1.867                  0.684
 Raman2 Fr= 1--      20.654                 20.877                 65.688
 ROA2   Fr= 1--      21.441                -61.951                 33.816
 CID2   Fr= 1--       1.038                 -2.967                  0.515
 Raman3 Fr= 1--      41.308                 41.754                131.377
 ROA3   Fr= 1--     203.768               -370.396                134.942
 CID3   Fr= 1--       4.933                 -8.871                  1.027
 RC180  Fr= 1--      -0.816                 -0.579                  0.332
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00   0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     2  16    -0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
     3   6    -0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
     4   7    -0.01  -0.01  -0.01    -0.03  -0.03  -0.04    -0.03  -0.03   0.07
     5   6     0.00  -0.01  -0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
     6   8    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     7   8    -0.02  -0.05   0.00     0.01   0.02  -0.00     0.00   0.00  -0.00
     8   1    -0.00  -0.00   0.00    -0.00   0.00   0.01     0.00  -0.00  -0.01
     9   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    10   1     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
    11   1     0.36   0.86  -0.04    -0.14  -0.32   0.01    -0.01  -0.03   0.00
    12   1     0.13   0.11  -0.12     0.28   0.24  -0.27     0.57   0.45  -0.47
    13   1     0.05   0.04   0.28     0.15   0.10   0.79    -0.12  -0.07  -0.47
    14   1    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   401.395371542.154011879.83941
           X            0.99998  -0.00339   0.00585
           Y            0.00338   0.99999   0.00169
           Z           -0.00585  -0.00167   0.99998
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.21578     0.05616     0.04608
 Rotational constants (GHZ):           4.49617     1.17027     0.96005
 Zero-point vibrational energy     283667.1 (Joules/Mol)
                                   67.79806 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    101.65   134.27   257.54   318.87   382.98
          (Kelvin)            471.04   510.91   593.67   749.36   857.62
                             1002.58  1063.24  1131.27  1206.71  1238.24
                             1277.31  1377.12  1515.34  1624.91  1644.99
                             1739.46  1778.78  1840.65  1912.20  2014.92
                             2020.09  2112.46  2389.78  2643.80  3839.80
                             4385.75  4409.74  4503.46  5002.27  5027.63
                             5154.20
 
 Zero-point correction=                           0.108043 (Hartree/Particle)
 Thermal correction to Energy=                    0.116088
 Thermal correction to Enthalpy=                  0.117032
 Thermal correction to Gibbs Free Energy=         0.074926
 Sum of electronic and zero-point Energies=           -722.017911
 Sum of electronic and thermal Energies=              -722.009867
 Sum of electronic and thermal Enthalpies=            -722.008922
 Sum of electronic and thermal Free Energies=         -722.051029
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.846             28.378             88.620
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.544
 Vibrational             71.069             22.417             19.789
 Vibration     1          0.598              1.968              4.135
 Vibration     2          0.602              1.954              3.589
 Vibration     3          0.629              1.868              2.339
 Vibration     4          0.648              1.808              1.946
 Vibration     5          0.672              1.735              1.621
 Vibration     6          0.711              1.621              1.273
 Vibration     7          0.731              1.565              1.143
 Vibration     8          0.776              1.443              0.917
 Vibration     9          0.876              1.204              0.608
 Vibration    10          0.954              1.040              0.456
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.343990D-34        -34.463454        -79.355035
 Total V=0       0.170952D+16         15.232873         35.074987
 Vib (Bot)       0.170236D-47        -47.768948       -109.992068
 Vib (Bot)    1  0.291886D+01          0.465214          1.071195
 Vib (Bot)    2  0.220192D+01          0.342801          0.789329
 Vib (Bot)    3  0.112248D+01          0.050177          0.115538
 Vib (Bot)    4  0.891890D+00         -0.049689         -0.114413
 Vib (Bot)    5  0.727456D+00         -0.138193         -0.318201
 Vib (Bot)    6  0.571632D+00         -0.242883         -0.559259
 Vib (Bot)    7  0.517836D+00         -0.285808         -0.658096
 Vib (Bot)    8  0.427932D+00         -0.368626         -0.848792
 Vib (Bot)    9  0.309677D+00         -0.509091         -1.172225
 Vib (Bot)   10  0.251514D+00         -0.599437         -1.380256
 Vib (V=0)       0.846017D+02          1.927379          4.437954
 Vib (V=0)    1  0.346138D+01          0.539249          1.241667
 Vib (V=0)    2  0.275797D+01          0.440590          1.014496
 Vib (V=0)    3  0.172880D+01          0.237745          0.547429
 Vib (V=0)    4  0.152248D+01          0.182552          0.420341
 Vib (V=0)    5  0.138272D+01          0.140734          0.324052
 Vib (V=0)    6  0.125945D+01          0.100181          0.230675
 Vib (V=0)    7  0.121983D+01          0.086299          0.198711
 Vib (V=0)    8  0.115812D+01          0.063755          0.146800
 Vib (V=0)    9  0.108813D+01          0.036682          0.084463
 Vib (V=0)   10  0.105970D+01          0.025181          0.057982
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.386150D+06          5.586756         12.863981
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3  33            333             2                            1      1     1 11 1 1 1111  1                                     
     5  44            100             6                            8      6     4 44 3 2 2211  0   9 888 77 6  5  5   4 33 2 21      
     8  97            364             6                            3      6     6 00 2 7 3042  5   5 863 83 9  9  2   1 52 6 27  97  
     2  47            058             9                            8      1     8 40 9 9 6939  3   7 819 69 7  6  1   3 57 6 29  31  
 
     X  XX            XXX             X                            X      X     X XX X X XXXX  X   X XXX XX X  X  X   X XX X XX  XX  
         X                                                         X      X       XX           X   X XXX                             
         X                                                         X              XX               X  XX                             
         X                                                         X              XX                  XX                             
         X                                                         X              XX                   X                             
         X                                                         X              X                    X                             
         X                                                         X              X                    X                             
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000022119   -0.000000087    0.000005362
      2       16           0.000006556   -0.000001410   -0.000005605
      3        6          -0.000001517    0.000008395    0.000001420
      4        7          -0.000007511   -0.000003858   -0.000002947
      5        6           0.000011171    0.000017334    0.000002439
      6        8          -0.000005836   -0.000007661   -0.000000824
      7        8          -0.000000911   -0.000000662    0.000000780
      8        1           0.000002483   -0.000003618   -0.000000152
      9        1           0.000003703   -0.000001408   -0.000001393
     10        1           0.000006300   -0.000003366   -0.000000969
     11        1           0.000003689   -0.000005958   -0.000001285
     12        1           0.000004240    0.000001062    0.000000317
     13        1           0.000002594    0.000002197    0.000001761
     14        1          -0.000002842   -0.000000960    0.000001097
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000022119 RMS     0.000005895
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.928707D+02  0.528969D+00 -0.465520D+00
      2   0.528969D+00  0.779905D+02 -0.739326D+00
      3  -0.465520D+00 -0.739326D+00  0.612195D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.265698D+01 -0.327061D+01 -0.239516D+01
      2   0.362458D+01 -0.159151D+01  0.341944D+02
      3  -0.599892D+00 -0.143586D+02  0.390754D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.880279D+02 -0.510287D+01  0.288012D+00
      2  -0.530718D+02  0.634966D+01  0.529382D+00
      3  -0.349560D+02 -0.124679D+01 -0.817394D+00
      4   0.565829D+01  0.152568D+02 -0.228843D+01
      5   0.552862D+01 -0.422551D+01  0.643964D+02
      6   0.523389D+00  0.502829D+01  0.109217D+02
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.792436D+01 -0.227032D+01  0.139806D+01 -0.362270D+01  0.953441D+00
      2  -0.227032D+01  0.253309D+00  0.566197D+00  0.953441D+00  0.347142D+01
      3   0.139806D+01  0.566197D+00 -0.826372D+00 -0.327293D-04  0.113339D+01
                 6             7             8             9            10 
      1  -0.327293D-04  0.340385D+01 -0.332455D+00  0.171890D+01  0.161045D+02
      2   0.113339D+01 -0.332455D+00  0.124732D+01  0.927904D+00  0.272333D+00
      3  -0.285856D+00  0.171890D+01  0.927904D+00 -0.635518D+01 -0.207533D+01
                11            12            13            14            15 
      1   0.272333D+00 -0.207533D+01 -0.560830D+00  0.231841D+01 -0.189996D+00
      2   0.785505D+00 -0.672095D+00  0.231841D+01 -0.542593D+01 -0.342727D+01
      3  -0.672095D+00  0.259446D+01 -0.189996D+00 -0.342727D+01 -0.249391D+01
                16            17            18            19            20 
      1  -0.405462D+01  0.909659D-02  0.386488D+01  0.382080D+01  0.244926D+01
      2   0.909659D-02 -0.373215D+01 -0.168423D+01  0.244926D+01 -0.737391D+00
      3   0.386488D+01 -0.168423D+01 -0.153835D+01  0.424468D-01  0.459680D+00
                21            22            23            24            25 
      1   0.424468D-01  0.508045D+01  0.285965D+00 -0.209352D+00 -0.185459D+01
      2   0.459680D+00  0.285965D+00 -0.214859D+01 -0.717321D+00  0.120382D+01
      3  -0.716316D+00 -0.209352D+00 -0.717321D+00  0.848715D+00 -0.640077D+00
                26            27            28            29            30 
      1   0.120382D+01 -0.640077D+00 -0.187808D+01 -0.161290D+01  0.100404D+01
      2  -0.722062D+00  0.201528D+00 -0.161290D+01 -0.286251D+01  0.122619D+00
      3   0.201528D+00  0.597951D+01  0.100404D+01  0.122619D+00 -0.147421D+01
                31            32            33            34            35 
      1  -0.218220D+01 -0.251890D+01  0.428406D+00  0.177926D+01  0.134825D+00
      2  -0.251890D+01  0.313366D+01  0.603549D+00  0.134825D+00  0.521583D+00
      3   0.428406D+00  0.603549D+00 -0.120823D+01 -0.150254D+01 -0.134325D+01
                36            37            38            39            40 
      1  -0.150254D+01 -0.417497D+01 -0.258990D+01 -0.286224D+00 -0.203431D+01
      2  -0.134325D+01 -0.258990D+01  0.124439D+01  0.548375D-01  0.308334D+01
      3  -0.390989D+01 -0.286224D+00  0.548375D-01 -0.429743D+00 -0.138815D+00
                41            42            43            44            45 
      1   0.308334D+01 -0.138815D+00  0.248513D+00 -0.271892D+00 -0.227825D+00
      2   0.675810D+01 -0.767330D-01 -0.271892D+00  0.476588D+00  0.236838D+00
      3  -0.767330D-01  0.487866D+00 -0.227825D+00  0.236838D+00 -0.244856D+00
                46            47            48            49            50 
      1  -0.175151D+01 -0.312047D+01  0.718720D-01 -0.440272D+01 -0.332614D+01
      2  -0.312047D+01 -0.260035D+01 -0.149406D+00 -0.332614D+01 -0.132827D+02
      3   0.718720D-01 -0.149406D+00 -0.200579D+00  0.634113D-02  0.575658D-01
                51            52            53            54            55 
      1   0.634113D-02 -0.139430D+00  0.682353D-01 -0.111749D+01 -0.882532D+01
      2   0.575658D-01  0.682353D-01  0.157599D+00 -0.315951D+01  0.208746D+01
      3  -0.240898D+01 -0.111749D+01 -0.315951D+01  0.228702D+00  0.254041D+00
                56            57            58            59            60 
      1   0.208746D+01  0.254041D+00 -0.170899D+01 -0.421245D+01 -0.122604D+00
      2  -0.246919D+01 -0.262764D+00 -0.421245D+01 -0.164995D+01  0.184859D+00
      3  -0.262764D+00 -0.804538D+00 -0.122604D+00  0.184859D+00  0.406642D+00
                61            62            63            64            65 
      1   0.137013D+01  0.373354D-01 -0.196761D+01  0.368511D+00 -0.513880D+00
      2   0.373354D-01  0.867586D-01  0.116143D+01 -0.513880D+00  0.325923D+00
      3  -0.196761D+01  0.116143D+01  0.424955D+00 -0.912975D+00 -0.355823D-01
                66            67            68            69            70 
      1  -0.912975D+00 -0.121363D+01  0.101130D+00  0.111957D+00 -0.190644D+01
      2  -0.355823D-01  0.101130D+00  0.456394D+00 -0.987710D+00 -0.205136D+00
      3   0.868668D+00  0.111957D+00 -0.987710D+00 -0.287659D+00  0.133469D+00
                71            72            73            74            75 
      1  -0.205136D+00  0.133469D+00  0.103530D+00  0.845678D-01  0.978694D+00
      2  -0.136655D+01 -0.181687D-01  0.845678D-01 -0.630719D-01 -0.551172D-01
      3  -0.181687D-01 -0.744801D+01  0.978694D+00 -0.551172D-01 -0.505137D+00
                76            77            78            79            80 
      1   0.100541D+01 -0.289605D+00 -0.144313D+00  0.295553D+01  0.196644D+00
      2  -0.289605D+00 -0.657658D+00  0.892408D+00  0.196644D+00  0.118306D+01
      3  -0.144313D+00  0.892408D+00  0.243309D+00 -0.178344D+01 -0.130113D+01
                81            82            83            84            85 
      1  -0.178344D+01 -0.421485D+00 -0.579790D+00 -0.568725D+00 -0.204231D+01
      2  -0.130113D+01 -0.579790D+00  0.805688D-01 -0.382868D-01 -0.660492D+00
      3   0.765742D+01 -0.568725D+00 -0.382868D-01 -0.392421D-01 -0.134734D+00
                86            87            88            89            90 
      1  -0.660492D+00 -0.134734D+00 -0.183046D+01 -0.251111D+00 -0.275501D+00
      2  -0.772778D+01 -0.645037D+00 -0.251111D+00 -0.145055D+01 -0.118860D+01
      3  -0.645037D+00 -0.101650D+01 -0.275501D+00 -0.118860D+01 -0.158635D+00
                91            92            93            94            95 
      1   0.155205D+01  0.200577D+01 -0.855548D-01  0.536285D+01  0.175595D-02
      2   0.200577D+01  0.671543D+00  0.112892D+00  0.175595D-02  0.516923D+01
      3  -0.855548D-01  0.112892D+00 -0.400086D+00  0.225053D-01  0.276273D-01
                96            97            98            99           100 
      1   0.225053D-01 -0.361615D+00 -0.873154D-01 -0.739746D+00  0.274399D+01
      2   0.276273D-01 -0.873154D-01 -0.168976D+00  0.620053D+00  0.189860D+01
      3   0.905791D+00 -0.739746D+00  0.620053D+00 -0.618469D-01 -0.900348D+00
               101           102           103           104           105 
      1   0.189860D+01 -0.900348D+00  0.275629D+01  0.222550D+01 -0.704750D+00
      2   0.350842D+01 -0.891189D+00  0.222550D+01  0.393520D+01 -0.970386D+00
      3  -0.891189D+00  0.105902D+01 -0.704750D+00 -0.970386D+00  0.117242D+01
               106           107           108           109           110 
      1  -0.250232D+01 -0.100133D+01  0.925891D+00 -0.363307D+00  0.634832D+00
      2  -0.100133D+01 -0.225903D+01  0.153629D+01  0.634832D+00  0.424104D+00
      3   0.925891D+00  0.153629D+01 -0.153099D+01  0.459140D+00  0.580610D+00
               111           112           113           114           115 
      1   0.459140D+00  0.622504D+00  0.211109D+00  0.386333D+00  0.167908D+01
      2   0.580610D+00  0.211109D+00  0.142663D+01  0.903696D+00  0.161025D+00
      3   0.563582D+00  0.386333D+00  0.903696D+00  0.982986D+00  0.950520D+00
               116           117           118           119           120 
      1   0.161025D+00  0.950520D+00  0.645613D+00  0.125443D+01  0.620858D+00
      2   0.246596D+01  0.215597D+01  0.125443D+01  0.143874D+01  0.207604D+00
      3   0.215597D+01  0.593884D+01  0.620858D+00  0.207604D+00  0.310491D+00
               121           122           123           124           125 
      1   0.294018D+01  0.182692D+01  0.689054D+00  0.121311D+01  0.338258D+00
      2   0.182692D+01  0.654194D+01  0.302137D+01  0.338258D+00  0.356044D+01
      3   0.689054D+00  0.302137D+01  0.265342D+01  0.660572D+00  0.185487D+01
               126 
      1   0.660572D+00
      2   0.185487D+01
      3   0.101832D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.159588D+01 -0.180111D+01  0.103968D+01 -0.117096D+01  0.610147D+01
      2   0.380234D+01  0.190005D+01 -0.291785D+01  0.180533D+00  0.124331D+01
      3   0.323729D+01  0.316458D+01 -0.302257D+01  0.125201D+02 -0.421796D+01
                 6             7             8             9            10 
      1  -0.232496D+01  0.313644D+01  0.327520D+01 -0.473769D+01 -0.371779D-01
      2  -0.179488D+01 -0.110789D+02 -0.169375D+00 -0.233019D+01 -0.942936D+01
      3  -0.221586D+01 -0.196631D+01 -0.938949D+00 -0.151409D+01 -0.816991D+01
                11            12            13            14            15 
      1   0.219236D+01  0.947242D+00  0.292108D+01 -0.147094D+01 -0.565885D+01
      2  -0.180783D+01  0.128044D+02  0.456324D+00 -0.104707D+02 -0.839842D+01
      3  -0.766705D+01  0.268156D+01  0.918289D+01  0.170533D+02  0.104925D+02
                16            17            18            19            20 
      1   0.358405D+01  0.976212D+01  0.550378D+00 -0.228592D+01  0.998170D+00
      2  -0.532470D+01 -0.496757D+01 -0.316877D+01  0.398527D+01 -0.136075D+01
      3  -0.287862D+01  0.116097D+02  0.261557D+01  0.614225D+01 -0.658049D+01
                21            22            23            24            25 
      1  -0.993856D+00  0.141098D+01  0.807589D-03 -0.315952D+00 -0.230819D+01
      2   0.317385D+01  0.131311D+01 -0.319426D+01  0.378707D+01 -0.218924D+01
      3   0.406214D+00 -0.385291D+01 -0.298973D+01  0.361146D+00  0.169101D+01
                26            27            28            29            30 
      1   0.421292D+01 -0.163780D+00 -0.324647D+01 -0.928192D+00  0.484319D+01
      2   0.316848D+00 -0.437867D+01 -0.220291D+01  0.235813D+01  0.536434D+01
      3   0.179582D+01  0.101011D-01 -0.649982D+01 -0.115676D+02  0.145442D+01
                31            32            33            34            35 
      1  -0.263116D+01 -0.324554D+01 -0.207398D+01  0.471653D+01  0.722261D+01
      2   0.148007D+00  0.139246D+01 -0.140630D+01 -0.158789D+01 -0.388084D+00
      3  -0.301318D+00 -0.408433D-01  0.837446D+00  0.580100D+01  0.627312D-01
                36            37            38            39            40 
      1   0.827493D+01  0.141299D+01  0.771320D+00  0.117802D+00  0.190268D+01
      2   0.360173D+01 -0.379608D+01  0.441410D+00 -0.658625D+01 -0.118825D+01
      3  -0.454212D+01 -0.813305D+01  0.188687D+01 -0.193678D+00  0.919584D+00
                41            42            43            44            45 
      1   0.223700D+00  0.982383D+01  0.245049D+00  0.965811D+01 -0.397142D+00
      2   0.202317D+01 -0.242770D+01 -0.181297D+02 -0.202973D+01  0.348959D+01
      3   0.131926D+02 -0.132116D+01  0.447748D+01 -0.184495D+01  0.129780D+01
                46            47            48            49            50 
      1   0.149138D-01 -0.204451D-01 -0.282220D+01 -0.179578D+00  0.103155D+01
      2  -0.228524D+00 -0.106581D+00  0.560102D+01 -0.139157D+01 -0.127685D+01
      3  -0.148356D+01 -0.677949D+01 -0.913606D-02  0.109920D+02 -0.232626D+02
                51            52            53            54            55 
      1  -0.116186D+02 -0.639522D+00  0.785078D+00  0.570824D+00 -0.103596D+01
      2   0.560866D+01  0.295944D+01  0.588670D+01 -0.105522D+01 -0.255103D+00
      3   0.637232D+00 -0.239831D+01  0.361774D+00 -0.566312D+01 -0.385719D+01
                56            57            58            59            60 
      1  -0.302525D+00  0.277610D+01  0.163416D+00 -0.300859D+00 -0.376285D+01
      2  -0.278017D+00  0.982779D+01  0.108045D+01 -0.110984D-01 -0.164456D+01
      3  -0.179206D+02  0.127979D+00 -0.147663D+02 -0.112604D+02 -0.257223D+00
                61            62            63            64            65 
      1   0.450239D+00  0.202935D+01 -0.300919D+00  0.497794D+00 -0.911032D+00
      2   0.625240D+01 -0.122524D+01 -0.216835D+01  0.218851D+01 -0.272864D+00
      3  -0.990610D+00  0.207048D+01  0.218670D+01  0.421442D+00 -0.277137D+00
                66            67            68            69            70 
      1   0.151792D+00 -0.467368D+00 -0.498784D+00 -0.350171D+00  0.322635D+00
      2   0.310331D+00 -0.171447D+00  0.586466D+00 -0.408027D-01 -0.309301D+01
      3  -0.956700D-01  0.211194D+01  0.210211D-01  0.808314D-01 -0.594167D+00
                71            72            73            74            75 
      1   0.243579D+01  0.124736D+01  0.747153D+00 -0.812679D+00 -0.894705D+00
      2   0.168414D-01  0.243618D+01  0.203788D+01 -0.520186D+00  0.236587D+01
      3  -0.549883D+00  0.767620D+00  0.378138D+00 -0.205506D+01 -0.310649D+00
                76            77            78            79            80 
      1  -0.607449D+00  0.265104D+00 -0.162579D+00 -0.246265D+01  0.179611D+01
      2  -0.505355D+00  0.646677D+00  0.119590D+00 -0.435591D+01 -0.700532D+00
      3   0.209909D+00  0.723168D+00 -0.242708D+00 -0.286962D+01 -0.445119D+00
                81            82            83            84            85 
      1   0.682383D+01 -0.819529D+00 -0.290870D-01 -0.490510D+00 -0.320801D-01
      2   0.458856D+01 -0.454554D+00  0.140145D+00  0.966050D+00 -0.210751D+00
      3   0.257752D+01  0.323914D+01 -0.114611D+00  0.869422D+00  0.646240D+01
                86            87            88            89            90 
      1  -0.357848D+01 -0.301932D+01 -0.313455D+00 -0.101108D+01 -0.269748D+00
      2  -0.212560D+00 -0.721369D+00 -0.125061D+01 -0.904054D+00 -0.389644D+00
      3   0.910422D+01  0.937942D+00  0.287305D+01  0.215054D+01  0.146548D+01
                91            92            93            94            95 
      1   0.606952D+00  0.126075D+00  0.819986D+00 -0.847133D-01  0.456810D+00
      2  -0.738346D-01 -0.538877D+00 -0.126722D+01 -0.137828D+00 -0.504881D+00
      3   0.902169D+01  0.943896D+01  0.199469D+00  0.136346D+02  0.195390D+02
                96            97            98            99           100 
      1  -0.118180D+01  0.110161D+01  0.101878D+01  0.354557D+00  0.244385D+01
      2  -0.252357D+01 -0.166052D+01 -0.197625D+01  0.581899D-01  0.254269D+01
      3   0.738357D+00 -0.394261D+00 -0.102596D+01  0.183664D+00  0.106499D+02
               101           102           103           104           105 
      1   0.169602D+01 -0.337958D+01  0.164022D+01  0.214170D+01 -0.264791D+01
      2  -0.666419D+00  0.905996D-02  0.255958D+00  0.658698D+00  0.601419D+00
      3   0.299508D+01 -0.205894D+01  0.849728D+01  0.507321D+01 -0.205734D+01
               106           107           108           109           110 
      1  -0.300481D+01 -0.143190D+01  0.246786D+01 -0.757818D+00 -0.415793D+00
      2  -0.263511D+01  0.682805D+00 -0.720929D+00 -0.130499D+01  0.839264D-01
      3  -0.754180D+01 -0.254398D+01  0.217587D+01  0.594090D+00  0.120416D+01
               111           112           113           114           115 
      1  -0.204888D+01 -0.524134D+00 -0.192698D+01 -0.264156D+01 -0.313571D+01
      2  -0.567044D+00 -0.222578D+00 -0.645289D+00  0.112109D+00 -0.349021D+01
      3   0.693651D+00  0.235448D+01  0.593314D+00  0.128398D+01  0.374673D+01
               116           117           118           119           120 
      1  -0.251163D+01 -0.126578D+02  0.863344D+00 -0.563087D+00 -0.660535D-01
      2  -0.675829D+00 -0.295828D+01  0.295586D+01  0.258048D+00  0.152539D+01
      3   0.163535D+01  0.387316D+01 -0.580497D+01 -0.472354D+01 -0.371692D+00
               121           122           123           124           125 
      1  -0.210812D+01  0.117026D+01 -0.467505D+01 -0.142762D+01  0.175442D+01
      2   0.393389D+00  0.976490D+01  0.872875D+01 -0.852503D+00  0.586877D+01
      3  -0.152826D+01 -0.232637D+02 -0.950825D+01  0.104444D+01 -0.123376D+02
               126 
      1  -0.213301D+01
      2   0.322895D+01
      3  -0.543416D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.438325D+02 -0.528287D+01  0.531182D+01 -0.157095D+02  0.132856D+02
      2   0.243086D+02  0.267343D+01 -0.424592D+01  0.985380D+01 -0.154213D+02
      3   0.195239D+02  0.260944D+01 -0.106590D+01  0.585570D+01  0.213569D+01
      4   0.182527D+00 -0.550483D+01  0.283211D+01  0.833000D+01  0.266753D+01
      5   0.817670D+01  0.398977D+01 -0.123649D+02 -0.335190D+00  0.198196D+01
      6  -0.384859D+01  0.136756D+01 -0.692808D+00  0.133790D+01 -0.383147D+01
                 6             7             8             9            10 
      1   0.149804D+01  0.119068D+02  0.876116D+00  0.154143D+02  0.979812D+02
      2  -0.281271D+01 -0.102831D+02 -0.380522D+01 -0.748207D+00 -0.544589D+02
      3   0.131467D+01 -0.162372D+01  0.292911D+01 -0.146661D+02 -0.435222D+02
      4   0.912665D+00 -0.304761D+01  0.150959D+01  0.201220D+01 -0.420577D+01
      5  -0.381955D+01  0.656166D+01  0.160349D+01 -0.516239D+01 -0.118930D+02
      6   0.139149D+01 -0.530644D+00  0.144017D+01  0.342278D+01  0.271589D-01
                11            12            13            14            15 
      1   0.135541D+01 -0.125257D+02  0.513902D+01  0.343819D+00 -0.118526D+00
      2  -0.295744D+01  0.584544D+01 -0.766509D+01  0.999646D+01 -0.411862D+01
      3   0.160202D+01  0.668030D+01  0.252607D+01 -0.103403D+02  0.423714D+01
      4   0.162798D+02 -0.501843D+01  0.241742D+02 -0.337173D+02 -0.165444D+02
      5  -0.561737D+01  0.298451D+02 -0.365120D+01 -0.180624D+02 -0.126535D+02
      6   0.341730D+00 -0.120114D+01 -0.217494D+01 -0.711979D+01  0.148358D+02
                16            17            18            19            20 
      1  -0.190106D+02  0.346753D+01  0.326957D+01  0.147553D+01 -0.347929D+01
      2   0.755549D+01 -0.129205D+01 -0.204254D+02  0.344311D+01  0.315267D+01
      3   0.114551D+02 -0.217549D+01  0.171559D+02 -0.491864D+01  0.326618D+00
      4   0.317880D+00 -0.182968D+02 -0.107544D+02 -0.614429D+01  0.729482D+01
      5   0.353197D+02 -0.107060D+02 -0.516343D+01  0.348033D+01 -0.343030D+00
      6  -0.409858D+01  0.116749D+02 -0.368671D+01  0.112256D+01 -0.128485D+01
                21            22            23            24            25 
      1  -0.785270D+00  0.988339D+01  0.209188D+00  0.177472D+01 -0.952531D+01
      2  -0.162488D+01 -0.454700D+01 -0.417659D+01 -0.545449D+00  0.450827D+01
      3   0.241015D+01 -0.533639D+01  0.396740D+01 -0.122927D+01  0.501704D+01
      4  -0.630629D+00 -0.725343D+01  0.921920D+01 -0.150486D+01 -0.286869D+01
      5   0.221225D+01 -0.314334D-01 -0.942705D+00  0.429091D+01 -0.816781D+00
      6  -0.224123D+00 -0.286012D+01 -0.642341D+00 -0.239827D+01  0.760952D-01
                26            27            28            29            30 
      1  -0.177603D+00  0.659137D+01  0.163421D+02  0.101541D+02  0.378681D+00
      2  -0.225029D+01  0.862853D+01 -0.139072D+02 -0.140433D+02  0.254553D+01
      3   0.242790D+01 -0.152199D+02 -0.243492D+01  0.388920D+01 -0.292422D+01
      4  -0.657039D+00  0.688929D+00 -0.464738D+01 -0.454638D+01  0.296642D+01
      5  -0.118387D+00 -0.243549D+01  0.606689D+00  0.164079D+01  0.515768D+01
      6   0.131934D+01  0.167254D+01  0.527262D+01  0.278044D+01 -0.870354D+01
                31            32            33            34            35 
      1   0.258225D+01 -0.114222D+02 -0.141759D+01 -0.766815D+00  0.461138D+00
      2  -0.842745D+01  0.200164D+02  0.362242D+01  0.287320D+01  0.379227D+01
      3   0.584520D+01 -0.859423D+01 -0.220483D+01 -0.210638D+01 -0.425341D+01
      4   0.241326D+01 -0.136753D+02  0.162531D+01  0.373589D+01  0.162737D+01
      5   0.933017D+00  0.837543D+00 -0.282256D+01  0.407365D+01 -0.219784D+01
      6   0.316174D+01  0.474597D+01  0.582227D+00 -0.823340D+01 -0.432947D+01
                36            37            38            39            40 
      1   0.648375D+01 -0.107700D+02  0.143631D+02 -0.458339D+00 -0.224114D+01
      2  -0.351821D+01  0.348464D+01 -0.127153D+02 -0.122940D+01 -0.436436D+01
      3  -0.296555D+01  0.728534D+01 -0.164781D+01  0.168774D+01  0.660550D+01
      4  -0.656292D+01  0.991870D+01 -0.154296D+02  0.148197D+00 -0.259625D+02
      5   0.192680D+01 -0.138500D+01 -0.285671D+00 -0.917946D+01 -0.273678D+01
      6  -0.132736D+02 -0.561851D+00 -0.803376D-01  0.162445D+01 -0.859607D+00
                41            42            43            44            45 
      1   0.641699D+01  0.726910D-01  0.469793D+01 -0.386827D+01 -0.433702D+01
      2  -0.187080D+02  0.965131D-01 -0.364904D+01  0.266638D+01 -0.646375D+01
      3   0.122910D+02 -0.169204D+00 -0.104889D+01  0.120189D+01  0.108008D+02
      4  -0.303092D+02  0.700849D+00  0.176948D+00  0.315908D+01 -0.272327D+01
      5   0.155966D+00 -0.306122D+01  0.338986D+01 -0.224338D+01  0.419041D+01
      6  -0.175677D+01 -0.135253D+02 -0.124327D+00  0.350018D+01  0.951078D+00
                46            47            48            49            50 
      1   0.124470D+02  0.598630D+01 -0.144809D+00  0.124655D+02 -0.236621D+02
      2  -0.229533D+01  0.261935D+01  0.421029D+00  0.223751D+01  0.447107D+02
      3  -0.101517D+02 -0.860565D+01 -0.276220D+00 -0.147030D+02 -0.210486D+02
      4   0.191865D+02  0.243697D+02  0.670436D-02  0.291465D+02  0.574190D+02
      5   0.703700D+00  0.189004D+00  0.884702D+01  0.171941D+01  0.631178D+00
      6   0.410702D+00  0.515275D+00  0.385194D+01  0.118121D+01  0.147724D+01
                51            52            53            54            55 
      1  -0.712274D+00 -0.115059D+01  0.351056D+00 -0.397314D+01  0.575637D+02
      2   0.129443D+00  0.117634D+01 -0.875788D+00  0.301898D+01 -0.340085D+02
      3   0.582831D+00 -0.257533D-01  0.524732D+00  0.954163D+00 -0.235552D+02
      4   0.259105D+00 -0.349663D+00 -0.121310D+01  0.132501D+02 -0.231362D+02
      5   0.111348D+02  0.971891D+01  0.136042D+02 -0.913692D+00 -0.350569D+00
      6   0.175631D+02  0.422874D+01  0.140972D+02 -0.388272D+00  0.501848D+00
                56            57            58            59            60 
      1  -0.102770D+02  0.239350D+00  0.656010D+01  0.142027D+02 -0.684784D+00
      2   0.313108D+01  0.235171D+00 -0.746196D+01 -0.628661D+01  0.333636D+00
      3   0.714597D+01 -0.474522D+00  0.901856D+00 -0.791607D+01  0.351148D+00
      4   0.221630D+02  0.338054D+00  0.216512D+02 -0.193551D+01 -0.932926D+00
      5  -0.157611D+00  0.180244D+02 -0.389830D+00 -0.106763D+01 -0.421712D+01
      6  -0.281451D+00 -0.460376D+01 -0.807214D+00  0.105268D+01  0.724581D+01
                61            62            63            64            65 
      1  -0.198681D+01  0.131103D+01  0.674426D+01  0.203424D-01  0.599272D+00
      2   0.169724D+01 -0.212199D+00 -0.849556D+01 -0.321818D+01 -0.314987D+00
      3   0.289563D+00 -0.109883D+01  0.175130D+01  0.319784D+01 -0.284285D+00
      4   0.101548D+01 -0.202359D+01 -0.566400D+01  0.372860D+00  0.143772D+00
      5   0.164002D+02 -0.627515D+01 -0.369846D+01 -0.601259D+00  0.152818D-01
      6  -0.207395D+01  0.519070D+01  0.581967D+00 -0.507050D+00  0.387115D+00
                66            67            68            69            70 
      1   0.104801D+01  0.321796D+00 -0.446347D+01 -0.312644D+00  0.195371D+01
      2   0.981642D+00  0.524576D+00  0.779778D+00 -0.105637D+01  0.104625D+01
      3  -0.202966D+01 -0.846372D+00  0.368369D+01  0.136902D+01 -0.299996D+01
      4  -0.167277D+00  0.204090D+01 -0.754392D+00  0.258397D+00  0.131188D+01
      5   0.417219D+01  0.388041D+00  0.394363D-01 -0.457780D-02  0.347744D+01
      6   0.444476D+00  0.410294D+00  0.530289D+00  0.629113D+01  0.144648D+00
                71            72            73            74            75 
      1   0.127525D+01 -0.177201D+02  0.276866D+01 -0.710756D-01  0.371511D+01
      2  -0.104794D+01 -0.124405D+02 -0.449695D+01  0.213548D+00  0.557903D+00
      3  -0.227318D+00  0.301605D+02  0.172829D+01 -0.142472D+00 -0.427301D+01
      4   0.930979D+00 -0.781698D+00  0.269013D+00  0.276749D+01 -0.191753D+01
      5   0.338133D-02  0.126587D+01 -0.139447D+01 -0.148632D+01  0.752718D+01
      6   0.358902D+01 -0.259028D+01 -0.981614D+00 -0.119062D+01  0.867437D+00
                76            77            78            79            80 
      1   0.241657D+01 -0.524184D+01  0.112978D+01  0.115045D+02  0.471527D+01
      2  -0.108677D+01  0.267131D+01 -0.964160D+00 -0.175750D+01 -0.689447D+00
      3  -0.132980D+01  0.257053D+01 -0.165623D+00 -0.974699D+01 -0.402583D+01
      4   0.746023D+00 -0.657057D+00  0.709604D+00 -0.794494D+00  0.519955D+00
      5  -0.111841D+01  0.417660D+00  0.199237D+00  0.147144D+01 -0.142085D+01
      6  -0.145678D+01 -0.198813D+01  0.536209D+01  0.150130D+01  0.549386D+01
                81            82            83            84            85 
      1  -0.258914D+02  0.223878D+01 -0.119840D+01 -0.106824D+01 -0.600155D+01
      2  -0.697889D+01  0.113273D+01  0.111685D+01  0.130846D+01  0.489420D+01
      3   0.328703D+02 -0.337151D+01  0.815508D-01 -0.240222D+00  0.110735D+01
      4  -0.992259D+00  0.238291D+00  0.479525D+01  0.158050D+00  0.262689D+01
      5   0.592787D+01 -0.840080D+00 -0.270102D+00  0.122336D+01 -0.971398D+00
      6  -0.991969D+01  0.759712D+00  0.573573D-01  0.546916D-01 -0.218228D+00
                86            87            88            89            90 
      1  -0.195179D+02 -0.156450D+01 -0.397284D+01 -0.389421D+01 -0.520910D+01
      2   0.285389D+02  0.306488D+01  0.291566D+01  0.470183D+01  0.284868D+01
      3  -0.902103D+01 -0.150037D+01  0.105718D+01 -0.807621D+00  0.236042D+01
      4  -0.106599D+02 -0.920063D+00 -0.302247D+00 -0.254481D+01 -0.152573D+01
      5  -0.130106D+01 -0.156625D+01  0.602749D+00 -0.165718D+01 -0.466581D+00
      6   0.591993D+00  0.426969D+01  0.640312D+00  0.582419D+01  0.164415D+01
                91            92            93            94            95 
      1  -0.133194D+02 -0.518526D+01 -0.947536D-01 -0.189189D+02 -0.678108D+01
      2   0.109752D+02  0.197394D+01  0.246036D+00  0.989173D+01  0.108837D+02
      3   0.234422D+01  0.321132D+01 -0.151282D+00  0.902722D+01 -0.410260D+01
      4  -0.382739D+01 -0.542710D+00 -0.303201D+00  0.856911D+01 -0.219660D+02
      5   0.365213D+00  0.290798D+00 -0.170835D+01  0.759972D+00  0.376072D+00
      6  -0.152704D+00 -0.947980D-01 -0.148827D+01  0.317738D+00 -0.195107D+00
                96            97            98            99           100 
      1   0.198161D+00  0.956137D+00  0.308235D+00 -0.556623D+00 -0.269801D+01
      2  -0.200565D+00 -0.622903D+00 -0.321313D+00 -0.338578D-01  0.677149D+01
      3   0.240381D-02 -0.333234D+00  0.130774D-01  0.590481D+00 -0.407349D+01
      4  -0.122609D+00 -0.272850D+00  0.628341D+00 -0.325804D+01  0.729809D+01
      5  -0.459208D+01  0.362451D+01 -0.291021D+01  0.253377D+00 -0.163668D+01
      6   0.191290D+01 -0.201647D+01  0.283783D+01 -0.423113D+00 -0.547196D+01
               101           102           103           104           105 
      1  -0.999038D+01  0.198189D+01 -0.572274D+01 -0.110617D+02  0.294442D+01
      2   0.146369D+02 -0.379947D+01  0.945933D+01  0.177548D+02 -0.504593D+01
      3  -0.464654D+01  0.181758D+01 -0.373659D+01 -0.669314D+01  0.210151D+01
      4   0.102488D+02 -0.398682D+01  0.904489D+01  0.797680D+01 -0.286367D+01
      5  -0.240226D+01  0.164284D+01 -0.320358D+00 -0.157485D+01  0.145886D+01
      6  -0.566915D+01  0.600349D+01 -0.443693D+01 -0.663724D+01  0.563643D+01
               106           107           108           109           110 
      1   0.238591D+01  0.694933D+01 -0.593373D+01 -0.204840D+01 -0.227387D+01
      2  -0.370557D+01 -0.793891D+01  0.432385D+01  0.163829D+01  0.245723D+01
      3   0.131965D+01  0.989586D+00  0.160988D+01  0.410108D+00 -0.183363D+00
      4  -0.493126D+01 -0.408543D+01  0.448575D+01 -0.215678D-01  0.283823D+01
      5   0.166592D+01  0.236411D+01 -0.236125D+01  0.619860D+00  0.121978D+01
      6   0.561433D+01  0.885815D+01 -0.685655D+01  0.155782D+01  0.259983D+01
               111           112           113           114           115 
      1  -0.196665D+01 -0.283396D+00 -0.481003D+01 -0.307260D+01 -0.378604D+00
      2   0.111285D+01  0.450713D+00  0.518398D+01  0.352521D+01 -0.573344D+00
      3   0.853809D+00 -0.167317D+00 -0.373945D+00 -0.452606D+00  0.951948D+00
      4   0.200991D+01  0.327116D+01  0.174911D+01  0.118336D+01  0.349564D+01
      5   0.174311D+01  0.188140D+00  0.348355D+00  0.109872D+01  0.221852D+01
      6   0.365217D+01  0.201433D+01  0.448258D+01  0.697572D+01  0.410884D+01
               116           117           118           119           120 
      1  -0.835299D+01 -0.128934D+02  0.565849D+01  0.600532D+01  0.374825D+01
      2   0.605598D+01 -0.699086D-01 -0.128278D+01 -0.229667D+01 -0.204405D+01
      3   0.229701D+01  0.129634D+02 -0.437570D+01 -0.370865D+01 -0.170420D+01
      4   0.142777D+01  0.240531D+01  0.504555D+01  0.131131D+02  0.282512D+01
      5   0.539197D-01  0.141638D+00  0.368306D+01  0.247762D+01  0.407703D+01
      6   0.107649D+02  0.226886D+02  0.187135D+01  0.551906D+00  0.414987D+00
               121           122           123           124           125 
      1   0.915603D+01  0.508373D+00  0.757993D+00  0.369696D+01 -0.292901D+01
      2  -0.305394D+01  0.804371D+01  0.298595D+01 -0.870685D+00  0.170959D+01
      3  -0.610209D+01 -0.855208D+01 -0.374394D+01 -0.282627D+01  0.121942D+01
      4   0.140724D+02  0.351720D+02  0.167737D+02  0.251309D+01  0.190177D+02
      5   0.556603D+01  0.181605D+02  0.145543D+02  0.516291D+01  0.104288D+02
      6   0.392508D+01  0.855077D+01  0.507667D+01  0.129208D+01  0.772953D+01
               126 
      1  -0.280167D+01
      2  -0.458738D+00
      3   0.326041D+01
      4   0.942005D+01
      5   0.602981D+01
      6   0.543783D+01
 Leave Link  716 at Thu Aug 12 20:33:39 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.928707D+02  0.528969D+00 -0.465520D+00
      2   0.528969D+00  0.779905D+02 -0.739326D+00
      3  -0.465520D+00 -0.739326D+00  0.612195D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.265698D+01 -0.327061D+01 -0.239516D+01
      2   0.362458D+01 -0.159151D+01  0.341944D+02
      3  -0.599892D+00 -0.143586D+02  0.390754D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.880279D+02 -0.510287D+01  0.288012D+00
      2  -0.530718D+02  0.634966D+01  0.529382D+00
      3  -0.349560D+02 -0.124679D+01 -0.817394D+00
      4   0.565829D+01  0.152568D+02 -0.228843D+01
      5   0.552862D+01 -0.422551D+01  0.643964D+02
      6   0.523389D+00  0.502829D+01  0.109217D+02
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.792436D+01 -0.227032D+01  0.139806D+01 -0.362270D+01  0.953441D+00
      2  -0.227032D+01  0.253309D+00  0.566197D+00  0.953441D+00  0.347142D+01
      3   0.139806D+01  0.566197D+00 -0.826372D+00 -0.327293D-04  0.113339D+01
                 6             7             8             9            10 
      1  -0.327293D-04  0.340385D+01 -0.332455D+00  0.171890D+01  0.161045D+02
      2   0.113339D+01 -0.332455D+00  0.124732D+01  0.927904D+00  0.272333D+00
      3  -0.285856D+00  0.171890D+01  0.927904D+00 -0.635518D+01 -0.207533D+01
                11            12            13            14            15 
      1   0.272333D+00 -0.207533D+01 -0.560830D+00  0.231841D+01 -0.189996D+00
      2   0.785505D+00 -0.672095D+00  0.231841D+01 -0.542593D+01 -0.342727D+01
      3  -0.672095D+00  0.259446D+01 -0.189996D+00 -0.342727D+01 -0.249391D+01
                16            17            18            19            20 
      1  -0.405462D+01  0.909659D-02  0.386488D+01  0.382080D+01  0.244926D+01
      2   0.909659D-02 -0.373215D+01 -0.168423D+01  0.244926D+01 -0.737391D+00
      3   0.386488D+01 -0.168423D+01 -0.153835D+01  0.424468D-01  0.459680D+00
                21            22            23            24            25 
      1   0.424468D-01  0.508045D+01  0.285965D+00 -0.209352D+00 -0.185459D+01
      2   0.459680D+00  0.285965D+00 -0.214859D+01 -0.717321D+00  0.120382D+01
      3  -0.716316D+00 -0.209352D+00 -0.717321D+00  0.848715D+00 -0.640077D+00
                26            27            28            29            30 
      1   0.120382D+01 -0.640077D+00 -0.187808D+01 -0.161290D+01  0.100404D+01
      2  -0.722062D+00  0.201528D+00 -0.161290D+01 -0.286251D+01  0.122619D+00
      3   0.201528D+00  0.597951D+01  0.100404D+01  0.122619D+00 -0.147421D+01
                31            32            33            34            35 
      1  -0.218220D+01 -0.251890D+01  0.428406D+00  0.177926D+01  0.134825D+00
      2  -0.251890D+01  0.313366D+01  0.603549D+00  0.134825D+00  0.521583D+00
      3   0.428406D+00  0.603549D+00 -0.120823D+01 -0.150254D+01 -0.134325D+01
                36            37            38            39            40 
      1  -0.150254D+01 -0.417497D+01 -0.258990D+01 -0.286224D+00 -0.203431D+01
      2  -0.134325D+01 -0.258990D+01  0.124439D+01  0.548375D-01  0.308334D+01
      3  -0.390989D+01 -0.286224D+00  0.548375D-01 -0.429743D+00 -0.138815D+00
                41            42            43            44            45 
      1   0.308334D+01 -0.138815D+00  0.248513D+00 -0.271892D+00 -0.227825D+00
      2   0.675810D+01 -0.767330D-01 -0.271892D+00  0.476588D+00  0.236838D+00
      3  -0.767330D-01  0.487866D+00 -0.227825D+00  0.236838D+00 -0.244856D+00
                46            47            48            49            50 
      1  -0.175151D+01 -0.312047D+01  0.718720D-01 -0.440272D+01 -0.332614D+01
      2  -0.312047D+01 -0.260035D+01 -0.149406D+00 -0.332614D+01 -0.132827D+02
      3   0.718720D-01 -0.149406D+00 -0.200579D+00  0.634113D-02  0.575658D-01
                51            52            53            54            55 
      1   0.634113D-02 -0.139430D+00  0.682353D-01 -0.111749D+01 -0.882532D+01
      2   0.575658D-01  0.682353D-01  0.157599D+00 -0.315951D+01  0.208746D+01
      3  -0.240898D+01 -0.111749D+01 -0.315951D+01  0.228702D+00  0.254041D+00
                56            57            58            59            60 
      1   0.208746D+01  0.254041D+00 -0.170899D+01 -0.421245D+01 -0.122604D+00
      2  -0.246919D+01 -0.262764D+00 -0.421245D+01 -0.164995D+01  0.184859D+00
      3  -0.262764D+00 -0.804538D+00 -0.122604D+00  0.184859D+00  0.406642D+00
                61            62            63            64            65 
      1   0.137013D+01  0.373354D-01 -0.196761D+01  0.368511D+00 -0.513880D+00
      2   0.373354D-01  0.867586D-01  0.116143D+01 -0.513880D+00  0.325923D+00
      3  -0.196761D+01  0.116143D+01  0.424955D+00 -0.912975D+00 -0.355823D-01
                66            67            68            69            70 
      1  -0.912975D+00 -0.121363D+01  0.101130D+00  0.111957D+00 -0.190644D+01
      2  -0.355823D-01  0.101130D+00  0.456394D+00 -0.987710D+00 -0.205136D+00
      3   0.868668D+00  0.111957D+00 -0.987710D+00 -0.287659D+00  0.133469D+00
                71            72            73            74            75 
      1  -0.205136D+00  0.133469D+00  0.103530D+00  0.845678D-01  0.978694D+00
      2  -0.136655D+01 -0.181687D-01  0.845678D-01 -0.630719D-01 -0.551172D-01
      3  -0.181687D-01 -0.744801D+01  0.978694D+00 -0.551172D-01 -0.505137D+00
                76            77            78            79            80 
      1   0.100541D+01 -0.289605D+00 -0.144313D+00  0.295553D+01  0.196644D+00
      2  -0.289605D+00 -0.657658D+00  0.892408D+00  0.196644D+00  0.118306D+01
      3  -0.144313D+00  0.892408D+00  0.243309D+00 -0.178344D+01 -0.130113D+01
                81            82            83            84            85 
      1  -0.178344D+01 -0.421485D+00 -0.579790D+00 -0.568725D+00 -0.204231D+01
      2  -0.130113D+01 -0.579790D+00  0.805688D-01 -0.382868D-01 -0.660492D+00
      3   0.765742D+01 -0.568725D+00 -0.382868D-01 -0.392421D-01 -0.134734D+00
                86            87            88            89            90 
      1  -0.660492D+00 -0.134734D+00 -0.183046D+01 -0.251111D+00 -0.275501D+00
      2  -0.772778D+01 -0.645037D+00 -0.251111D+00 -0.145055D+01 -0.118860D+01
      3  -0.645037D+00 -0.101650D+01 -0.275501D+00 -0.118860D+01 -0.158635D+00
                91            92            93            94            95 
      1   0.155205D+01  0.200577D+01 -0.855548D-01  0.536285D+01  0.175595D-02
      2   0.200577D+01  0.671543D+00  0.112892D+00  0.175595D-02  0.516923D+01
      3  -0.855548D-01  0.112892D+00 -0.400086D+00  0.225053D-01  0.276273D-01
                96            97            98            99           100 
      1   0.225053D-01 -0.361615D+00 -0.873154D-01 -0.739746D+00  0.274399D+01
      2   0.276273D-01 -0.873154D-01 -0.168976D+00  0.620053D+00  0.189860D+01
      3   0.905791D+00 -0.739746D+00  0.620053D+00 -0.618469D-01 -0.900348D+00
               101           102           103           104           105 
      1   0.189860D+01 -0.900348D+00  0.275629D+01  0.222550D+01 -0.704750D+00
      2   0.350842D+01 -0.891189D+00  0.222550D+01  0.393520D+01 -0.970386D+00
      3  -0.891189D+00  0.105902D+01 -0.704750D+00 -0.970386D+00  0.117242D+01
               106           107           108           109           110 
      1  -0.250232D+01 -0.100133D+01  0.925891D+00 -0.363307D+00  0.634832D+00
      2  -0.100133D+01 -0.225903D+01  0.153629D+01  0.634832D+00  0.424104D+00
      3   0.925891D+00  0.153629D+01 -0.153099D+01  0.459140D+00  0.580610D+00
               111           112           113           114           115 
      1   0.459140D+00  0.622504D+00  0.211109D+00  0.386333D+00  0.167908D+01
      2   0.580610D+00  0.211109D+00  0.142663D+01  0.903696D+00  0.161025D+00
      3   0.563582D+00  0.386333D+00  0.903696D+00  0.982986D+00  0.950520D+00
               116           117           118           119           120 
      1   0.161025D+00  0.950520D+00  0.645613D+00  0.125443D+01  0.620858D+00
      2   0.246596D+01  0.215597D+01  0.125443D+01  0.143874D+01  0.207604D+00
      3   0.215597D+01  0.593884D+01  0.620858D+00  0.207604D+00  0.310491D+00
               121           122           123           124           125 
      1   0.294018D+01  0.182692D+01  0.689054D+00  0.121311D+01  0.338258D+00
      2   0.182692D+01  0.654194D+01  0.302137D+01  0.338258D+00  0.356044D+01
      3   0.689054D+00  0.302137D+01  0.265342D+01  0.660572D+00  0.185487D+01
               126 
      1   0.660572D+00
      2   0.185487D+01
      3   0.101832D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.159588D+01 -0.180111D+01  0.103968D+01 -0.117096D+01  0.610147D+01
      2   0.380234D+01  0.190005D+01 -0.291785D+01  0.180533D+00  0.124331D+01
      3   0.323729D+01  0.316458D+01 -0.302257D+01  0.125201D+02 -0.421796D+01
                 6             7             8             9            10 
      1  -0.232496D+01  0.313644D+01  0.327520D+01 -0.473769D+01 -0.371779D-01
      2  -0.179488D+01 -0.110789D+02 -0.169375D+00 -0.233019D+01 -0.942936D+01
      3  -0.221586D+01 -0.196631D+01 -0.938949D+00 -0.151409D+01 -0.816991D+01
                11            12            13            14            15 
      1   0.219236D+01  0.947242D+00  0.292108D+01 -0.147094D+01 -0.565885D+01
      2  -0.180783D+01  0.128044D+02  0.456324D+00 -0.104707D+02 -0.839842D+01
      3  -0.766705D+01  0.268156D+01  0.918289D+01  0.170533D+02  0.104925D+02
                16            17            18            19            20 
      1   0.358405D+01  0.976212D+01  0.550378D+00 -0.228592D+01  0.998170D+00
      2  -0.532470D+01 -0.496757D+01 -0.316877D+01  0.398527D+01 -0.136075D+01
      3  -0.287862D+01  0.116097D+02  0.261557D+01  0.614225D+01 -0.658049D+01
                21            22            23            24            25 
      1  -0.993856D+00  0.141098D+01  0.807589D-03 -0.315952D+00 -0.230819D+01
      2   0.317385D+01  0.131311D+01 -0.319426D+01  0.378707D+01 -0.218924D+01
      3   0.406214D+00 -0.385291D+01 -0.298973D+01  0.361146D+00  0.169101D+01
                26            27            28            29            30 
      1   0.421292D+01 -0.163780D+00 -0.324647D+01 -0.928192D+00  0.484319D+01
      2   0.316848D+00 -0.437867D+01 -0.220291D+01  0.235813D+01  0.536434D+01
      3   0.179582D+01  0.101011D-01 -0.649982D+01 -0.115676D+02  0.145442D+01
                31            32            33            34            35 
      1  -0.263116D+01 -0.324554D+01 -0.207398D+01  0.471653D+01  0.722261D+01
      2   0.148007D+00  0.139246D+01 -0.140630D+01 -0.158789D+01 -0.388084D+00
      3  -0.301318D+00 -0.408433D-01  0.837446D+00  0.580100D+01  0.627312D-01
                36            37            38            39            40 
      1   0.827493D+01  0.141299D+01  0.771320D+00  0.117802D+00  0.190268D+01
      2   0.360173D+01 -0.379608D+01  0.441410D+00 -0.658625D+01 -0.118825D+01
      3  -0.454212D+01 -0.813305D+01  0.188687D+01 -0.193678D+00  0.919584D+00
                41            42            43            44            45 
      1   0.223700D+00  0.982383D+01  0.245049D+00  0.965811D+01 -0.397142D+00
      2   0.202317D+01 -0.242770D+01 -0.181297D+02 -0.202973D+01  0.348959D+01
      3   0.131926D+02 -0.132116D+01  0.447748D+01 -0.184495D+01  0.129780D+01
                46            47            48            49            50 
      1   0.149138D-01 -0.204451D-01 -0.282220D+01 -0.179578D+00  0.103155D+01
      2  -0.228524D+00 -0.106581D+00  0.560102D+01 -0.139157D+01 -0.127685D+01
      3  -0.148356D+01 -0.677949D+01 -0.913606D-02  0.109920D+02 -0.232626D+02
                51            52            53            54            55 
      1  -0.116186D+02 -0.639522D+00  0.785078D+00  0.570824D+00 -0.103596D+01
      2   0.560866D+01  0.295944D+01  0.588670D+01 -0.105522D+01 -0.255103D+00
      3   0.637232D+00 -0.239831D+01  0.361774D+00 -0.566312D+01 -0.385719D+01
                56            57            58            59            60 
      1  -0.302525D+00  0.277610D+01  0.163416D+00 -0.300859D+00 -0.376285D+01
      2  -0.278017D+00  0.982779D+01  0.108045D+01 -0.110984D-01 -0.164456D+01
      3  -0.179206D+02  0.127979D+00 -0.147663D+02 -0.112604D+02 -0.257223D+00
                61            62            63            64            65 
      1   0.450239D+00  0.202935D+01 -0.300919D+00  0.497794D+00 -0.911032D+00
      2   0.625240D+01 -0.122524D+01 -0.216835D+01  0.218851D+01 -0.272864D+00
      3  -0.990610D+00  0.207048D+01  0.218670D+01  0.421442D+00 -0.277137D+00
                66            67            68            69            70 
      1   0.151792D+00 -0.467368D+00 -0.498784D+00 -0.350171D+00  0.322635D+00
      2   0.310331D+00 -0.171447D+00  0.586466D+00 -0.408027D-01 -0.309301D+01
      3  -0.956700D-01  0.211194D+01  0.210211D-01  0.808314D-01 -0.594167D+00
                71            72            73            74            75 
      1   0.243579D+01  0.124736D+01  0.747153D+00 -0.812679D+00 -0.894705D+00
      2   0.168414D-01  0.243618D+01  0.203788D+01 -0.520186D+00  0.236587D+01
      3  -0.549883D+00  0.767620D+00  0.378138D+00 -0.205506D+01 -0.310649D+00
                76            77            78            79            80 
      1  -0.607449D+00  0.265104D+00 -0.162579D+00 -0.246265D+01  0.179611D+01
      2  -0.505355D+00  0.646677D+00  0.119590D+00 -0.435591D+01 -0.700532D+00
      3   0.209909D+00  0.723168D+00 -0.242708D+00 -0.286962D+01 -0.445119D+00
                81            82            83            84            85 
      1   0.682383D+01 -0.819529D+00 -0.290870D-01 -0.490510D+00 -0.320801D-01
      2   0.458856D+01 -0.454554D+00  0.140145D+00  0.966050D+00 -0.210751D+00
      3   0.257752D+01  0.323914D+01 -0.114611D+00  0.869422D+00  0.646240D+01
                86            87            88            89            90 
      1  -0.357848D+01 -0.301932D+01 -0.313455D+00 -0.101108D+01 -0.269748D+00
      2  -0.212560D+00 -0.721369D+00 -0.125061D+01 -0.904054D+00 -0.389644D+00
      3   0.910422D+01  0.937942D+00  0.287305D+01  0.215054D+01  0.146548D+01
                91            92            93            94            95 
      1   0.606952D+00  0.126075D+00  0.819986D+00 -0.847133D-01  0.456810D+00
      2  -0.738346D-01 -0.538877D+00 -0.126722D+01 -0.137828D+00 -0.504881D+00
      3   0.902169D+01  0.943896D+01  0.199469D+00  0.136346D+02  0.195390D+02
                96            97            98            99           100 
      1  -0.118180D+01  0.110161D+01  0.101878D+01  0.354557D+00  0.244385D+01
      2  -0.252357D+01 -0.166052D+01 -0.197625D+01  0.581899D-01  0.254269D+01
      3   0.738357D+00 -0.394261D+00 -0.102596D+01  0.183664D+00  0.106499D+02
               101           102           103           104           105 
      1   0.169602D+01 -0.337958D+01  0.164022D+01  0.214170D+01 -0.264791D+01
      2  -0.666419D+00  0.905996D-02  0.255958D+00  0.658698D+00  0.601419D+00
      3   0.299508D+01 -0.205894D+01  0.849728D+01  0.507321D+01 -0.205734D+01
               106           107           108           109           110 
      1  -0.300481D+01 -0.143190D+01  0.246786D+01 -0.757818D+00 -0.415793D+00
      2  -0.263511D+01  0.682805D+00 -0.720929D+00 -0.130499D+01  0.839264D-01
      3  -0.754180D+01 -0.254398D+01  0.217587D+01  0.594090D+00  0.120416D+01
               111           112           113           114           115 
      1  -0.204888D+01 -0.524134D+00 -0.192698D+01 -0.264156D+01 -0.313571D+01
      2  -0.567044D+00 -0.222578D+00 -0.645289D+00  0.112109D+00 -0.349021D+01
      3   0.693651D+00  0.235448D+01  0.593314D+00  0.128398D+01  0.374673D+01
               116           117           118           119           120 
      1  -0.251163D+01 -0.126578D+02  0.863344D+00 -0.563087D+00 -0.660535D-01
      2  -0.675829D+00 -0.295828D+01  0.295586D+01  0.258048D+00  0.152539D+01
      3   0.163535D+01  0.387316D+01 -0.580497D+01 -0.472354D+01 -0.371692D+00
               121           122           123           124           125 
      1  -0.210812D+01  0.117026D+01 -0.467505D+01 -0.142762D+01  0.175442D+01
      2   0.393389D+00  0.976490D+01  0.872875D+01 -0.852503D+00  0.586877D+01
      3  -0.152826D+01 -0.232637D+02 -0.950825D+01  0.104444D+01 -0.123376D+02
               126 
      1  -0.213301D+01
      2   0.322895D+01
      3  -0.543416D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.438325D+02 -0.528287D+01  0.531182D+01 -0.157095D+02  0.132856D+02
      2   0.243086D+02  0.267343D+01 -0.424592D+01  0.985380D+01 -0.154213D+02
      3   0.195239D+02  0.260944D+01 -0.106590D+01  0.585570D+01  0.213569D+01
      4   0.182527D+00 -0.550483D+01  0.283211D+01  0.833000D+01  0.266753D+01
      5   0.817670D+01  0.398977D+01 -0.123649D+02 -0.335190D+00  0.198196D+01
      6  -0.384859D+01  0.136756D+01 -0.692808D+00  0.133790D+01 -0.383147D+01
                 6             7             8             9            10 
      1   0.149804D+01  0.119068D+02  0.876116D+00  0.154143D+02  0.979812D+02
      2  -0.281271D+01 -0.102831D+02 -0.380522D+01 -0.748207D+00 -0.544589D+02
      3   0.131467D+01 -0.162372D+01  0.292911D+01 -0.146661D+02 -0.435222D+02
      4   0.912665D+00 -0.304761D+01  0.150959D+01  0.201220D+01 -0.420577D+01
      5  -0.381955D+01  0.656166D+01  0.160349D+01 -0.516239D+01 -0.118930D+02
      6   0.139149D+01 -0.530644D+00  0.144017D+01  0.342278D+01  0.271589D-01
                11            12            13            14            15 
      1   0.135541D+01 -0.125257D+02  0.513902D+01  0.343819D+00 -0.118526D+00
      2  -0.295744D+01  0.584544D+01 -0.766509D+01  0.999646D+01 -0.411862D+01
      3   0.160202D+01  0.668030D+01  0.252607D+01 -0.103403D+02  0.423714D+01
      4   0.162798D+02 -0.501843D+01  0.241742D+02 -0.337173D+02 -0.165444D+02
      5  -0.561737D+01  0.298451D+02 -0.365120D+01 -0.180624D+02 -0.126535D+02
      6   0.341730D+00 -0.120114D+01 -0.217494D+01 -0.711979D+01  0.148358D+02
                16            17            18            19            20 
      1  -0.190106D+02  0.346753D+01  0.326957D+01  0.147553D+01 -0.347929D+01
      2   0.755549D+01 -0.129205D+01 -0.204254D+02  0.344311D+01  0.315267D+01
      3   0.114551D+02 -0.217549D+01  0.171559D+02 -0.491864D+01  0.326618D+00
      4   0.317880D+00 -0.182968D+02 -0.107544D+02 -0.614429D+01  0.729482D+01
      5   0.353197D+02 -0.107060D+02 -0.516343D+01  0.348033D+01 -0.343030D+00
      6  -0.409858D+01  0.116749D+02 -0.368671D+01  0.112256D+01 -0.128485D+01
                21            22            23            24            25 
      1  -0.785270D+00  0.988339D+01  0.209188D+00  0.177472D+01 -0.952531D+01
      2  -0.162488D+01 -0.454700D+01 -0.417659D+01 -0.545449D+00  0.450827D+01
      3   0.241015D+01 -0.533639D+01  0.396740D+01 -0.122927D+01  0.501704D+01
      4  -0.630629D+00 -0.725343D+01  0.921920D+01 -0.150486D+01 -0.286869D+01
      5   0.221225D+01 -0.314334D-01 -0.942705D+00  0.429091D+01 -0.816781D+00
      6  -0.224123D+00 -0.286012D+01 -0.642341D+00 -0.239827D+01  0.760952D-01
                26            27            28            29            30 
      1  -0.177603D+00  0.659137D+01  0.163421D+02  0.101541D+02  0.378681D+00
      2  -0.225029D+01  0.862853D+01 -0.139072D+02 -0.140433D+02  0.254553D+01
      3   0.242790D+01 -0.152199D+02 -0.243492D+01  0.388920D+01 -0.292422D+01
      4  -0.657039D+00  0.688929D+00 -0.464738D+01 -0.454638D+01  0.296642D+01
      5  -0.118387D+00 -0.243549D+01  0.606689D+00  0.164079D+01  0.515768D+01
      6   0.131934D+01  0.167254D+01  0.527262D+01  0.278044D+01 -0.870354D+01
                31            32            33            34            35 
      1   0.258225D+01 -0.114222D+02 -0.141759D+01 -0.766815D+00  0.461138D+00
      2  -0.842745D+01  0.200164D+02  0.362242D+01  0.287320D+01  0.379227D+01
      3   0.584520D+01 -0.859423D+01 -0.220483D+01 -0.210638D+01 -0.425341D+01
      4   0.241326D+01 -0.136753D+02  0.162531D+01  0.373589D+01  0.162737D+01
      5   0.933017D+00  0.837543D+00 -0.282256D+01  0.407365D+01 -0.219784D+01
      6   0.316174D+01  0.474597D+01  0.582227D+00 -0.823340D+01 -0.432947D+01
                36            37            38            39            40 
      1   0.648375D+01 -0.107700D+02  0.143631D+02 -0.458339D+00 -0.224114D+01
      2  -0.351821D+01  0.348464D+01 -0.127153D+02 -0.122940D+01 -0.436436D+01
      3  -0.296555D+01  0.728534D+01 -0.164781D+01  0.168774D+01  0.660550D+01
      4  -0.656292D+01  0.991870D+01 -0.154296D+02  0.148197D+00 -0.259625D+02
      5   0.192680D+01 -0.138500D+01 -0.285671D+00 -0.917946D+01 -0.273678D+01
      6  -0.132736D+02 -0.561851D+00 -0.803376D-01  0.162445D+01 -0.859607D+00
                41            42            43            44            45 
      1   0.641699D+01  0.726910D-01  0.469793D+01 -0.386827D+01 -0.433702D+01
      2  -0.187080D+02  0.965131D-01 -0.364904D+01  0.266638D+01 -0.646375D+01
      3   0.122910D+02 -0.169204D+00 -0.104889D+01  0.120189D+01  0.108008D+02
      4  -0.303092D+02  0.700849D+00  0.176948D+00  0.315908D+01 -0.272327D+01
      5   0.155966D+00 -0.306122D+01  0.338986D+01 -0.224338D+01  0.419041D+01
      6  -0.175677D+01 -0.135253D+02 -0.124327D+00  0.350018D+01  0.951078D+00
                46            47            48            49            50 
      1   0.124470D+02  0.598630D+01 -0.144809D+00  0.124655D+02 -0.236621D+02
      2  -0.229533D+01  0.261935D+01  0.421029D+00  0.223751D+01  0.447107D+02
      3  -0.101517D+02 -0.860565D+01 -0.276220D+00 -0.147030D+02 -0.210486D+02
      4   0.191865D+02  0.243697D+02  0.670436D-02  0.291465D+02  0.574190D+02
      5   0.703700D+00  0.189004D+00  0.884702D+01  0.171941D+01  0.631178D+00
      6   0.410702D+00  0.515275D+00  0.385194D+01  0.118121D+01  0.147724D+01
                51            52            53            54            55 
      1  -0.712274D+00 -0.115059D+01  0.351056D+00 -0.397314D+01  0.575637D+02
      2   0.129443D+00  0.117634D+01 -0.875788D+00  0.301898D+01 -0.340085D+02
      3   0.582831D+00 -0.257533D-01  0.524732D+00  0.954163D+00 -0.235552D+02
      4   0.259105D+00 -0.349663D+00 -0.121310D+01  0.132501D+02 -0.231362D+02
      5   0.111348D+02  0.971891D+01  0.136042D+02 -0.913692D+00 -0.350569D+00
      6   0.175631D+02  0.422874D+01  0.140972D+02 -0.388272D+00  0.501848D+00
                56            57            58            59            60 
      1  -0.102770D+02  0.239350D+00  0.656010D+01  0.142027D+02 -0.684784D+00
      2   0.313108D+01  0.235171D+00 -0.746196D+01 -0.628661D+01  0.333636D+00
      3   0.714597D+01 -0.474522D+00  0.901856D+00 -0.791607D+01  0.351148D+00
      4   0.221630D+02  0.338054D+00  0.216512D+02 -0.193551D+01 -0.932926D+00
      5  -0.157611D+00  0.180244D+02 -0.389830D+00 -0.106763D+01 -0.421712D+01
      6  -0.281451D+00 -0.460376D+01 -0.807214D+00  0.105268D+01  0.724581D+01
                61            62            63            64            65 
      1  -0.198681D+01  0.131103D+01  0.674426D+01  0.203424D-01  0.599272D+00
      2   0.169724D+01 -0.212199D+00 -0.849556D+01 -0.321818D+01 -0.314987D+00
      3   0.289563D+00 -0.109883D+01  0.175130D+01  0.319784D+01 -0.284285D+00
      4   0.101548D+01 -0.202359D+01 -0.566400D+01  0.372860D+00  0.143772D+00
      5   0.164002D+02 -0.627515D+01 -0.369846D+01 -0.601259D+00  0.152818D-01
      6  -0.207395D+01  0.519070D+01  0.581967D+00 -0.507050D+00  0.387115D+00
                66            67            68            69            70 
      1   0.104801D+01  0.321796D+00 -0.446347D+01 -0.312644D+00  0.195371D+01
      2   0.981642D+00  0.524576D+00  0.779778D+00 -0.105637D+01  0.104625D+01
      3  -0.202966D+01 -0.846372D+00  0.368369D+01  0.136902D+01 -0.299996D+01
      4  -0.167277D+00  0.204090D+01 -0.754392D+00  0.258397D+00  0.131188D+01
      5   0.417219D+01  0.388041D+00  0.394363D-01 -0.457780D-02  0.347744D+01
      6   0.444476D+00  0.410294D+00  0.530289D+00  0.629113D+01  0.144648D+00
                71            72            73            74            75 
      1   0.127525D+01 -0.177201D+02  0.276866D+01 -0.710756D-01  0.371511D+01
      2  -0.104794D+01 -0.124405D+02 -0.449695D+01  0.213548D+00  0.557903D+00
      3  -0.227318D+00  0.301605D+02  0.172829D+01 -0.142472D+00 -0.427301D+01
      4   0.930979D+00 -0.781698D+00  0.269013D+00  0.276749D+01 -0.191753D+01
      5   0.338133D-02  0.126587D+01 -0.139447D+01 -0.148632D+01  0.752718D+01
      6   0.358902D+01 -0.259028D+01 -0.981614D+00 -0.119062D+01  0.867437D+00
                76            77            78            79            80 
      1   0.241657D+01 -0.524184D+01  0.112978D+01  0.115045D+02  0.471527D+01
      2  -0.108677D+01  0.267131D+01 -0.964160D+00 -0.175750D+01 -0.689447D+00
      3  -0.132980D+01  0.257053D+01 -0.165623D+00 -0.974699D+01 -0.402583D+01
      4   0.746023D+00 -0.657057D+00  0.709604D+00 -0.794494D+00  0.519955D+00
      5  -0.111841D+01  0.417660D+00  0.199237D+00  0.147144D+01 -0.142085D+01
      6  -0.145678D+01 -0.198813D+01  0.536209D+01  0.150130D+01  0.549386D+01
                81            82            83            84            85 
      1  -0.258914D+02  0.223878D+01 -0.119840D+01 -0.106824D+01 -0.600155D+01
      2  -0.697889D+01  0.113273D+01  0.111685D+01  0.130846D+01  0.489420D+01
      3   0.328703D+02 -0.337151D+01  0.815508D-01 -0.240222D+00  0.110735D+01
      4  -0.992259D+00  0.238291D+00  0.479525D+01  0.158050D+00  0.262689D+01
      5   0.592787D+01 -0.840080D+00 -0.270102D+00  0.122336D+01 -0.971398D+00
      6  -0.991969D+01  0.759712D+00  0.573573D-01  0.546916D-01 -0.218228D+00
                86            87            88            89            90 
      1  -0.195179D+02 -0.156450D+01 -0.397284D+01 -0.389421D+01 -0.520910D+01
      2   0.285389D+02  0.306488D+01  0.291566D+01  0.470183D+01  0.284868D+01
      3  -0.902103D+01 -0.150037D+01  0.105718D+01 -0.807621D+00  0.236042D+01
      4  -0.106599D+02 -0.920063D+00 -0.302247D+00 -0.254481D+01 -0.152573D+01
      5  -0.130106D+01 -0.156625D+01  0.602749D+00 -0.165718D+01 -0.466581D+00
      6   0.591993D+00  0.426969D+01  0.640312D+00  0.582419D+01  0.164415D+01
                91            92            93            94            95 
      1  -0.133194D+02 -0.518526D+01 -0.947536D-01 -0.189189D+02 -0.678108D+01
      2   0.109752D+02  0.197394D+01  0.246036D+00  0.989173D+01  0.108837D+02
      3   0.234422D+01  0.321132D+01 -0.151282D+00  0.902722D+01 -0.410260D+01
      4  -0.382739D+01 -0.542710D+00 -0.303201D+00  0.856911D+01 -0.219660D+02
      5   0.365213D+00  0.290798D+00 -0.170835D+01  0.759972D+00  0.376072D+00
      6  -0.152704D+00 -0.947980D-01 -0.148827D+01  0.317738D+00 -0.195107D+00
                96            97            98            99           100 
      1   0.198161D+00  0.956137D+00  0.308235D+00 -0.556623D+00 -0.269801D+01
      2  -0.200565D+00 -0.622903D+00 -0.321313D+00 -0.338578D-01  0.677149D+01
      3   0.240381D-02 -0.333234D+00  0.130774D-01  0.590481D+00 -0.407349D+01
      4  -0.122609D+00 -0.272850D+00  0.628341D+00 -0.325804D+01  0.729809D+01
      5  -0.459208D+01  0.362451D+01 -0.291021D+01  0.253377D+00 -0.163668D+01
      6   0.191290D+01 -0.201647D+01  0.283783D+01 -0.423113D+00 -0.547196D+01
               101           102           103           104           105 
      1  -0.999038D+01  0.198189D+01 -0.572274D+01 -0.110617D+02  0.294442D+01
      2   0.146369D+02 -0.379947D+01  0.945933D+01  0.177548D+02 -0.504593D+01
      3  -0.464654D+01  0.181758D+01 -0.373659D+01 -0.669314D+01  0.210151D+01
      4   0.102488D+02 -0.398682D+01  0.904489D+01  0.797680D+01 -0.286367D+01
      5  -0.240226D+01  0.164284D+01 -0.320358D+00 -0.157485D+01  0.145886D+01
      6  -0.566915D+01  0.600349D+01 -0.443693D+01 -0.663724D+01  0.563643D+01
               106           107           108           109           110 
      1   0.238591D+01  0.694933D+01 -0.593373D+01 -0.204840D+01 -0.227387D+01
      2  -0.370557D+01 -0.793891D+01  0.432385D+01  0.163829D+01  0.245723D+01
      3   0.131965D+01  0.989586D+00  0.160988D+01  0.410108D+00 -0.183363D+00
      4  -0.493126D+01 -0.408543D+01  0.448575D+01 -0.215678D-01  0.283823D+01
      5   0.166592D+01  0.236411D+01 -0.236125D+01  0.619860D+00  0.121978D+01
      6   0.561433D+01  0.885815D+01 -0.685655D+01  0.155782D+01  0.259983D+01
               111           112           113           114           115 
      1  -0.196665D+01 -0.283396D+00 -0.481003D+01 -0.307260D+01 -0.378604D+00
      2   0.111285D+01  0.450713D+00  0.518398D+01  0.352521D+01 -0.573344D+00
      3   0.853809D+00 -0.167317D+00 -0.373945D+00 -0.452606D+00  0.951948D+00
      4   0.200991D+01  0.327116D+01  0.174911D+01  0.118336D+01  0.349564D+01
      5   0.174311D+01  0.188140D+00  0.348355D+00  0.109872D+01  0.221852D+01
      6   0.365217D+01  0.201433D+01  0.448258D+01  0.697572D+01  0.410884D+01
               116           117           118           119           120 
      1  -0.835299D+01 -0.128934D+02  0.565849D+01  0.600532D+01  0.374825D+01
      2   0.605598D+01 -0.699086D-01 -0.128278D+01 -0.229667D+01 -0.204405D+01
      3   0.229701D+01  0.129634D+02 -0.437570D+01 -0.370865D+01 -0.170420D+01
      4   0.142777D+01  0.240531D+01  0.504555D+01  0.131131D+02  0.282512D+01
      5   0.539197D-01  0.141638D+00  0.368306D+01  0.247762D+01  0.407703D+01
      6   0.107649D+02  0.226886D+02  0.187135D+01  0.551906D+00  0.414987D+00
               121           122           123           124           125 
      1   0.915603D+01  0.508373D+00  0.757993D+00  0.369696D+01 -0.292901D+01
      2  -0.305394D+01  0.804371D+01  0.298595D+01 -0.870685D+00  0.170959D+01
      3  -0.610209D+01 -0.855208D+01 -0.374394D+01 -0.282627D+01  0.121942D+01
      4   0.140724D+02  0.351720D+02  0.167737D+02  0.251309D+01  0.190177D+02
      5   0.556603D+01  0.181605D+02  0.145543D+02  0.516291D+01  0.104288D+02
      6   0.392508D+01  0.855077D+01  0.507667D+01  0.129208D+01  0.772953D+01
               126 
      1  -0.280167D+01
      2  -0.458738D+00
      3   0.326041D+01
      4   0.942005D+01
      5   0.602981D+01
      6   0.543783D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.181461D+01      0.461228D+01      0.153849D+02
   x          0.100808D+01      0.256227D+01      0.854682D+01
   y          0.149224D+01      0.379290D+01      0.126518D+02
   z          0.223182D+00      0.567271D+00      0.189221D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.687261D+02      0.101842D+02      0.113314D+02
   aniso      0.274821D+02      0.407242D+01      0.453118D+01
   xx         0.836423D+02      0.123945D+02      0.137907D+02
   yx         0.123654D+01      0.183236D+00      0.203877D+00
   yy         0.702428D+02      0.104089D+02      0.115815D+02
   zx        -0.154046D+01     -0.228272D+00     -0.253987D+00
   zy         0.660537D+00      0.978815D-01      0.108908D+00
   zz         0.522932D+02      0.774905D+01      0.862198D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.773602D+02      0.114636D+02      0.127550D+02
   aniso      0.274840D+02      0.407271D+01      0.453150D+01
   xx         0.928707D+02      0.137620D+02      0.153123D+02
   yx         0.528969D+00      0.783851D-01      0.872152D-01
   yy         0.779905D+02      0.115570D+02      0.128589D+02
   zx        -0.465520D+00     -0.689829D-01     -0.767538D-01
   zy        -0.739326D+00     -0.109557D+00     -0.121898D+00
   zz         0.612195D+02      0.907179D+01      0.100937D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6          1.25991871         -1.68119661         -0.01166511
    16          3.75386061         -1.93169466          2.34979842
     6         -0.16100742          0.82800686          0.04815165
     7         -1.63703988          1.32242587          2.33468755
     6         -1.87126218          1.07419985         -2.29932857
     8         -1.29194578          0.27619647         -4.34160282
     8         -4.02638801          2.32096490         -1.86530834
     1          1.21823998          2.35625068         -0.12727899
     1         -0.04610662         -3.26450866          0.18416272
     1          2.19409793         -1.88860472         -1.83176589
     1         -4.02541986          2.70193517         -0.04800774
     1         -0.55245697          2.04924791          3.72984930
     1         -2.46405836         -0.27464992          2.99801011
     1          2.25397271         -2.13290585          4.38779632

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.181461D+01      0.461228D+01      0.153849D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.181461D+01      0.461228D+01      0.153849D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.687261D+02      0.101842D+02      0.113314D+02
   aniso      0.274821D+02      0.407242D+01      0.453118D+01
   xx         0.725601D+02      0.107523D+02      0.119635D+02
   yx        -0.109462D+02     -0.162206D+01     -0.180479D+01
   yy         0.584587D+02      0.866268D+01      0.963854D+01
   zx         0.708573D+01      0.105000D+01      0.116828D+01
   zy        -0.986700D+00     -0.146214D+00     -0.162685D+00
   zz         0.751595D+02      0.111375D+02      0.123921D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.773602D+02      0.114636D+02      0.127550D+02
   aniso      0.274840D+02      0.407271D+01      0.453150D+01
   xx         0.803689D+02      0.119094D+02      0.132510D+02
   yx        -0.117229D+02     -0.173715D+01     -0.193284D+01
   yy         0.691126D+02      0.102414D+02      0.113951D+02
   zx         0.781336D+01      0.115782D+01      0.128825D+01
   zy        -0.102688D+01     -0.152168D+00     -0.169310D+00
   zz         0.825992D+02      0.122399D+02      0.136188D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-U24-14\Freq\RB3LYP\Gen\C3H7N1O2S1\PIERPA\12-Aug-2021\0\\#
 P B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=UltraFineGrid SCF=(NoSy
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 62529,-0.371631,-0.067003\O,-1.831566,-1.553063,-0.022962\O,-2.593125,
 0.543639,0.052246\H,-0.077154,0.178374,-1.391781\H,0.739207,-0.597147,
 1.44615\H,0.710059,-1.667028,0.057631\H,-2.140525,1.41446,0.004453\H,0
 .443329,2.173429,-0.486604\H,-0.005119,1.777267,1.039014\H,2.614024,0.
 975209,0.551137\\Version=ES64L-G16RevA.03\State=1-A\HF=-722.1259544\RM
 SD=9.591e-09\RMSF=5.895e-06\ZeroPoint=0.1080431\Thermal=0.1160878\Dipo
 le=1.0080754,1.4922424,0.2231816\DipoleDeriv=0.3939432,0.0515431,-0.04
 22578,0.105305,-0.0836999,-0.0477376,-0.0359109,0.0100085,0.0679317,-0
 .1849983,-0.0112111,-0.101048,-0.0328737,-0.0440013,0.118062,-0.104267
 6,0.1028433,-0.095072,-0.0958333,-0.0070297,0.0925836,-0.2138596,0.452
 563,0.052006,0.1824454,0.1266878,0.1708547,-0.6274043,0.1045772,-0.046
 0559,0.1343682,-0.6639874,-0.0057607,-0.0382752,-0.0392061,-0.1955668,
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 Standing in the middle of the road is very dangerous;
 you get knocked down by the traffic from both sides.
                                -- Margaret Thatcher
 Job cpu time:       0 days  0 hours 30 minutes 22.7 seconds.
 Elapsed time:       0 days  0 hours  3 minutes 49.1 seconds.
 File lengths (MBytes):  RWF=    198 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Thu Aug 12 20:33:39 2021.
